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Technische Universität München

Publications

Preprints     Journal Articles     Books & Patents     Conference Talks, Papers and Posters
Preprints

J Li, J Järvi, P Rinke: Pair modes of organic cations in hybrid perovskites: Insight from first-principles calculations of supercell models. ArXiv e-prints

C Freysoldt, P Rinke, M Scheffler: Controlling polarization at insulating surfaces: Quasiparticle calculations for molecules adsorbed on insulator films. arXiv preprint arXiv:0906.4565

Journal Articles
SucheHinweis: Die „Schnellsuche“ findet nur Text in den angezeigten Feldern; nicht in Abstracts oder Schlagwörtern. Der Suchbegriff muss mindestens 3 Buchstaben lang sein.

2025

  • Azizi, Maryam; Delesma, Francisco A.; Giantomassi, Matteo; Zavickis, Davis; Kuisma, Mikael; Thyghesen, Kristian; Golze, Dorothea; Buccheri, Alexander; Zhang, Min-Ye; Rinke, Patrick; Draxl, Claudia; Gulans, Andris; Gonze, Xavier: Precision benchmarks for solids: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si190.svg" display="inline" id="d1e2790"><mml:mrow><mml:msub><mml:mrow><mml:mi>G</mml:mi></mml:mrow><mml:mrow><mml:mn>0</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi>W</mml:mi></mml:mrow><mml:mrow><mml:mn>0</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> calculations with different basis sets. Computational Materials Science 2025-02 250, 2025, 113655 mehr… BibTeX Volltext ( DOI )
  • Bortolussi, Federica; Sandström, Hilda; Partovi, Fariba; Mikkilä, Joona; Rinke, Patrick; Rissanen, Matti: Technical note: Towards atmospheric compound identification in chemical ionization mass spectrometry with pesticide standards and machine learning. Atmospheric Chemistry and Physics 2025-01 25 (1), 2025, 685-704 mehr… BibTeX Volltext ( DOI )
  • Ghosh, Kunal; Todorović, Milica; Vehtari, Aki; Rinke, Patrick: Active learning of molecular data for task-specific objectives. The Journal of Chemical Physics 2025-01 162 (1), 2025 mehr… BibTeX Volltext ( DOI )
  • Iannacchero, Matteo; Löfgren, Joakim; Mohan, Mithila; Rinke, Patrick; Vapaavuori, Jaana: Machine learning-assisted development of polypyrrole-grafted yarns for e-textiles. Materials & Design 2025-01 249, 2025, 113528 mehr… BibTeX Volltext ( DOI )
  • Zhang, Yuhao; Vaara, Maija; Alesafar, Azin; Nguyen, Duc Bach; Silva, Pedro; Koskelo, Laura; Ristolainen, Jussi; Stosiek, Matthias; Löfgren, Joakim; Vapaavuori, Jaana; Rinke, Patrick: Data-efficient optimization of thermally-activated polymer actuators through machine learning. Materials & Design 2025-05 253, 2025, 113908 mehr… BibTeX Volltext ( DOI )

2024

  • Azizi, Maryam; Wilhelm, Jan; Golze, Dorothea; Delesma, Francisco A.; Panadés-Barrueta, Ramón L.; Rinke, Patrick; Giantomassi, Matteo; Gonze, Xavier: Validation of the GreenX library time-frequency component for efficient <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> and RPA calculations. Physical Review B 2024-06 109 (24), 2024 mehr… BibTeX Volltext ( DOI )
  • Besel, Vitus; Todorović, Milica; Kurtén, Theo; Vehkamäki, Hanna; Rinke, Patrick: The search for sparse data in molecular datasets: Application of active learning to identify extremely low volatile organic compounds. Journal of Aerosol Science 2024-06 179, 2024, 106375 mehr… BibTeX Volltext ( DOI )
  • Delesma, Francisco A.; Leucke, Moritz; Golze, Dorothea; Rinke, Patrick: Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework. The Journal of Chemical Physics 2024-01 160 (2), 2024 mehr… BibTeX Volltext ( DOI )
  • Diment D; Löfgren J; Alopaeus M; Stosiek M; Cho M; Xu C; Michael Hummel; Davide Rigo; Patrick Rinke; Mikhail Balakshin: AI-guided biorefinery optimization for the production of lignin-carbohydrate complexes with tailored properties. ChemRxiv. 2024-12, 2024 mehr… BibTeX Volltext ( DOI )
  • Diment, Daryna; Löfgren, Joakim; Alopaeus, Marie; Stosiek, Matthias; Cho, MiJung; Xu, Chunlin; Hummel, Michael; Rigo, Davide; Rinke, Patrick; Balakshin, Mikhail: Enhancing Lignin‐Carbohydrate Complexes Production and Properties With Machine Learning. ChemSusChem 2024-12, 2024 mehr… BibTeX Volltext ( DOI )
  • Fang, Lincan; Laakso, Jarno; Rinke, Patrick; Chen, Xi: Machine-learning accelerated structure search for ligand-protected clusters. The Journal of Chemical Physics 2024-03 160 (9), 2024 mehr… BibTeX Volltext ( DOI )
  • Härkönen, Ville J.; Rossi, Tuomas P.; Kuisma, Mikael; Rinke, Patrick; Chen, Xi: Enhancement of molecular circular dichroism with silver nanoparticles. Physical Review B 2024-09 110 (11), 2024 mehr… BibTeX Volltext ( DOI )
  • Li, Jingrui; Pan, Fang; Zhang, Guo‐Xu; Liu, Zenghui; Dong, Hua; Wang, Dawei; Jiang, Zhuangde; Ren, Wei; Ye, Zuo‐Guang; Todorović, Milica; Rinke, Patrick: Structural Disorder by Octahedral Tilting in Inorganic Halide Perovskites: New Insight with Bayesian Optimization. Small Structures 2024-11 5 (11), 2024 mehr… BibTeX Volltext ( DOI )
  • Sandström, Hilda; Rissanen, Matti; Rousu, Juho; Rinke, Patrick: Data‐Driven Compound Identification in Atmospheric Mass Spectrometry. Advanced Science 2024-02 02 ( ), 2024 mehr… BibTeX Volltext ( DOI )

2023

  • Azizi, Maryam; Wilhelm, Jan; Golze, Dorothea; Giantomassi, Matteo; Panadés-Barrueta, Ramón L.; Delesma, Francisco A.; Buccheri, Alexander; Gulans, Andris; Rinke, Patrick; Draxl, Claudia; Gonze, Xavier: Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations. Journal of Open Source Software 2023-10 8 (90), 2023, 5570 mehr… BibTeX Volltext ( DOI )
  • Besel, Vitus; Todorović, Milica; Kurtén, Theo; Rinke, Patrick; Vehkamäki, Hanna: Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules. Scientific Data 2023-07 10 (1), 2023 mehr… BibTeX Volltext ( DOI )
  • Fang, Lincan; Guo, Xiaomi; Todorović, Milica; Rinke, Patrick; Chen, Xi: Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization. Journal of Chemical Information and Modeling 2023-01 63 (3), 2023, 745-752 mehr… BibTeX Volltext ( DOI )
  • Henkel, Pascal; Li, Jingrui; Grandhi, G. Krishnamurthy; Vivo, Paola; Rinke, Patrick: Screening Mixed-Metal Sn<sub>2</sub>M(III)Ch<sub>2</sub>X<sub>3</sub> Chalcohalides for Photovoltaic Applications. Chemistry of Materials 2023-09 35 (18), 2023, 7761-7769 mehr… BibTeX Volltext ( DOI )
  • Laakso, Jarno; Himanen, Lauri; Homm, Henrietta; Morooka, Eiaki V.; Jäger, Marc O. J.; Todorović, Milica; Rinke, Patrick: Updates to the DScribe library: New descriptors and derivatives. The Journal of Chemical Physics 2023-06 158 (23), 2023 mehr… BibTeX Volltext ( DOI )
  • Lizée, Mathieu; Stosiek, Matthias; Burmistrov, Igor; Cren, Tristan; Brun, Christophe: Local density of states fluctuations in a two-dimensional superconductor as a probe of quantum diffusion. Physical Review B 2023-05 107 (17), 2023 mehr… BibTeX Volltext ( DOI )
  • Matuhina, Anastasia; Grandhi, G. Krishnamurthy; Pan, Fang; Liu, Maning; Ali-Löytty, Harri; Ayedh, Hussein M.; Tukiainen, Antti; Smått, Jan-Henrik; Vähänissi, Ville; Savin, Hele; Li, Jingrui; Rinke, Patrick; Vivo, Paola: Role of CsMnCl<sub>3</sub> Nanocrystal Structure on Its Luminescence Properties. ACS Applied Nano Materials 2023-01 6 (2), 2023, 953-965 mehr… BibTeX Volltext ( DOI )
  • Sorvisto, Daniel; Rinke, Patrick; Rossi, Tuomas P.: Single-Atom Dopants in Plasmonic Nanocatalysts. The Journal of Physical Chemistry C 2023-05 127 (18), 2023, 8585-8590 mehr… BibTeX Volltext ( DOI )

2022

  • Mathieu Lizee , Matthias Stosiek , Christophe Brun (1, 2) , Igor Burmistrov , Tristan Cren: Local density of state fluctuations in 2d multifractal superconductor. HAL Id : hal-03853822 , version 1 ARXIV : 2207.14596 2022-11, 2022 mehr… BibTeX
  • Ameziane, Maria; Mansell, Rhodri; Havu, Ville; Rinke, Patrick; van Dijken, Sebastiaan: Lithium‐Ion Battery Technology for Voltage Control of Perpendicular Magnetization. Advanced Functional Materials 2022-04 32 (29), 2022 mehr… BibTeX Volltext ( DOI )
  • Fangnon, Azimatu; Dvorak, Marc; Havu, Ville; Todorović, Milica; Li, Jingrui; Rinke, Patrick: Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study. ACS Applied Materials & Interfaces 2022-03 14 (10), 2022, 12758-12765 mehr… BibTeX Volltext ( DOI )
  • Golze, Dorothea; Hirvensalo, Markus; Hernández-León, Patricia; Aarva, Anja; Etula, Jarkko; Susi, Toma; Rinke, Patrick; Laurila, Tomi; Caro, Miguel A.: Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and <i>GW</i>. Chemistry of Materials 2022-07 34 (14), 2022, 6240-6254 mehr… BibTeX Volltext ( DOI )
  • Guo, Xiaomi; Fang, Lincan; Xu, Yong; Duan, Wenhui; Rinke, Patrick; Todorović, Milica; Chen, Xi: Molecular Conformer Search with Low-Energy Latent Space. Journal of Chemical Theory and Computation 2022-06 18 (7), 2022, 4574-4585 mehr… BibTeX Volltext ( DOI )
  • Ibragimova, Rina; Rinke, Patrick; Komsa, Hannu-Pekka: Native Vacancy Defects in MXenes at Etching Conditions. Chemistry of Materials 2022-03 34 (7), 2022, 2896-2906 mehr… BibTeX Volltext ( DOI )
  • Jin, Soo-Ah; Kämäräinen, Tero; Rinke, Patrick; Rojas, Orlando J.; Todorović, Milica: Machine learning as a tool to engineer microstructures: Morphological prediction of tannin-based colloids using Bayesian surrogate models. MRS Bulletin 2022-02 47 (1), 2022, 29-37 mehr… BibTeX Volltext ( DOI )
  • Järvi, Jari; Todorović, Milica; Rinke, Patrick: Efficient modeling of organic adsorbates on oxygen-intercalated graphene on Ir(111). Physical Review B 2022-05 105 (19), 2022 mehr… BibTeX Volltext ( DOI )
  • Kulik, H J; Hammerschmidt, T; Schmidt, J; Botti, S; Marques, M A L; Boley, M; Scheffler, M; Todorović, M; Rinke, P; Oses, C; Smolyanyuk, A; Curtarolo, S; Tkatchenko, A; Bartók, A P; Manzhos, S; Ihara, M; Carrington, T; Behler, J; Isayev, O; Veit, M; Grisafi, A; Nigam, J; Ceriotti, M; Schütt, K T; Westermayr, J; Gastegger, M; Maurer, R J; Kalita, B; Burke, K; Nagai, R; Akashi, R; Sugino, O; Hermann, J; Noé, F; Pilati, S; Draxl, C; Kuban, M; Rigamonti, S; Scheidgen, M; Esters, M; Hicks, D; Toher, C; Balachandran, P V; Tamblyn, I; Whitelam, S; Bellinger, C; Ghiringhelli, L M: Roadmap on Machine learning in electronic structure. Electronic Structure 2022-08 4 (2), 2022, 023004 mehr… BibTeX Volltext ( DOI )
  • Laakso, Jarno; Todorović, Milica; Li, Jingrui; Zhang, Guo-Xu; Rinke, Patrick: Compositional engineering of perovskites with machine learning. Physical Review Materials 2022-11 6 (11), 2022 mehr… BibTeX Volltext ( DOI )
  • Löfgren, Joakim; Tarasov, Dmitry; Koitto, Taru; Rinke, Patrick; Balakshin, Mikhail; Todorović, Milica: Machine Learning Optimization of Lignin Properties in Green Biorefineries. ACS Sustainable Chemistry & Engineering 2022-07 10 (29), 2022, 9469-9479 mehr… BibTeX Volltext ( DOI )
  • Schattauer, Christoph; Todorović, Milica; Ghosh, Kunal; Rinke, Patrick; Libisch, Florian: Machine learning sparse tight-binding parameters for defects. npj Computational Materials 2022-05 8 (1), 2022 mehr… BibTeX Volltext ( DOI )
  • Stosiek, Matthias; Baretzky, Clemens; Balashov, Timofey; Evers, Ferdinand; Wulfhekel, Wulf: Friedel oscillations and superconducting gap enhancement by impurity scattering. Physical Review B 2022-04 105 (14), 2022 mehr… BibTeX Volltext ( DOI )
  • Yao, Yi; Golze, Dorothea; Rinke, Patrick; Blum, Volker; Kanai, Yosuke: All-Electron BSE@<i>GW</i> Method for <i>K</i>-Edge Core Electron Excitation Energies. Journal of Chemical Theory and Computation 2022-02 18 (3), 2022, 1569-1583 mehr… BibTeX Volltext ( DOI )

2021

  • Bruneval, Fabien; Rodriguez-Mayorga, Mauricio; Rinke, Patrick; Dvorak, Marc: Improved One-Shot Total Energies from the Linearized GW Density Matrix. Journal of Chemical Theory and Computation 2021-03 17 (4), 2021, 2126-2136 mehr… BibTeX Volltext ( DOI )
  • Fang, Lincan; Makkonen, Esko; Todorović, Milica; Rinke, Patrick; Chen, Xi: Efficient Amino Acid Conformer Search with Bayesian Optimization. Journal of Chemical Theory and Computation 2021-02 17 (3), 2021, 1955-1966 mehr… BibTeX Volltext ( DOI )
  • Ibragimova, Rina; Erhart, Paul; Rinke, Patrick; Komsa, Hannu-Pekka: Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties. The Journal of Physical Chemistry Letters 2021-03 12 (9), 2021, 2377-2384 mehr… BibTeX Volltext ( DOI )
  • Järvi, Jari; Alldritt, Benjamin; Krejčí, Ondřej; Todorović, Milica; Liljeroth, Peter; Rinke, Patrick: Integrating Bayesian Inference with Scanning Probe Experiments for Robust Identification of Surface Adsorbate Configurations. Advanced Functional Materials 2021-05 31 (32), 2021 mehr… BibTeX Volltext ( DOI )
  • Kumar, Avijit; Banerjee, Kaustuv; Ervasti, Mikko M.; Kezilebieke, Shawulienu; Dvorak, Marc; Rinke, Patrick; Harju, Ari; Liljeroth, Peter: Electronic Characterization of a Charge-Transfer Complex Monolayer on Graphene. ACS Nano 2021-05 15 (6), 2021, 9945-9954 mehr… BibTeX Volltext ( DOI )
  • Lumiaro, Emma; Todorović, Milica; Kurten, Theo; Vehkamäki, Hanna; Rinke, Patrick: Predicting gas–particle partitioning coefficients of atmospheric molecules with machine learning. Atmospheric Chemistry and Physics 2021-09 21 (17), 2021, 13227-13246 mehr… BibTeX Volltext ( DOI )
  • Makkonen, Esko; Rossi, Tuomas P.; Larsen, Ask Hjorth; Lopez-Acevedo, Olga; Rinke, Patrick; Kuisma, Mikael; Chen, Xi: Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters. The Journal of Chemical Physics 2021-03 154 (11), 2021 mehr… BibTeX Volltext ( DOI )
  • Seidu, Azimatu; Dvorak, Marc; Järvi, Jari; Rinke, Patrick; Li, Jingrui: Surface reconstruction of tetragonal methylammonium lead triiodide. APL Materials 2021-11 9 (11), 2021 mehr… BibTeX Volltext ( DOI )
  • Seidu, Azimatu; Dvorak, Marc; Rinke, Patrick; Li, Jingrui: Atomic and electronic structure of cesium lead triiodide surfaces. The Journal of Chemical Physics 2021-02 154 (7), 2021 mehr… BibTeX Volltext ( DOI )
  • Stosiek, M.; Evers, F.; Burmistrov, I. S.: Multifractal correlations of the local density of states in dirty superconducting films. Physical Review Research 2021-11 3 (4), 2021 mehr… BibTeX Volltext ( DOI )
  • Stuke, Annika; Rinke, Patrick; Todorović, Milica: Efficient hyperparameter tuning for kernel ridge regression with Bayesian optimization. Machine Learning: Science and Technology 2021-06 2 (3), 2021, 035022 mehr… BibTeX Volltext ( DOI )
  • Wang, Yanyong; Rinke, Patrick; Ren, Xinguo: Assessing the <i>G</i><sub>0</sub><i>W</i><sub>0</sub>Γ<sub>0</sub><sup>(1)</sup> Approach: Beyond <i>G</i><sub>0</sub><i>W</i><sub>0</sub> with Hedin’s Full Second-Order Self-Energy Contribution. Journal of Chemical Theory and Computation 2021-07 17 (8), 2021, 5140-5154 mehr… BibTeX Volltext ( DOI )

2020

  • Egger, Alexander T.; Hörmann, Lukas; Jeindl, Andreas; Scherbela, Michael; Obersteiner, Veronika; Todorović, Milica; Rinke, Patrick; Hofmann, Oliver T.: Charge Transfer into Organic Thin Films: A Deeper Insight through Machine‐Learning‐Assisted Structure Search. Advanced Science 2020-06 7 (15), 2020 mehr… BibTeX Volltext ( DOI )
  • Golze, Dorothea; Keller, Levi; Rinke, Patrick: Accurate Absolute and Relative Core-Level Binding Energies from <i>GW</i>. The Journal of Physical Chemistry Letters 2020-02 11 (5), 2020, 1840-1847 mehr… BibTeX Volltext ( DOI )
  • Himanen, Lauri; Jäger, Marc O.J.; Morooka, Eiaki V.; Federici Canova, Filippo; Ranawat, Yashasvi S.; Gao, David Z.; Rinke, Patrick; Foster, Adam S.: DScribe: Library of descriptors for machine learning in materials science. Computer Physics Communications 2020-02 247, 2020, 106949 mehr… BibTeX Volltext ( DOI )
  • Järvi, Jari; Rinke, Patrick; Todorović, Milica: Detecting stable adsorbates of (1<i>S</i>)-camphor on Cu(111) with Bayesian optimization. Beilstein Journal of Nanotechnology 2020-10 11, 2020, 1577-1589 mehr… BibTeX Volltext ( DOI )
  • Keller, Levi; Blum, Volker; Rinke, Patrick; Golze, Dorothea: Relativistic correction scheme for core-level binding energies from <i>GW</i>. The Journal of Chemical Physics 2020-09 153 (11), 2020 mehr… BibTeX Volltext ( DOI )
  • Stosiek, Matthias; Lang, Bruno; Evers, Ferdinand: Self-consistent-field ensembles of disordered Hamiltonians: Efficient solver and application to superconducting films. Physical Review B 2020-04 101 (14), 2020 mehr… BibTeX Volltext ( DOI )
  • Stuke, Annika; Kunkel, Christian; Golze, Dorothea; Todorović, Milica; Margraf, Johannes T.; Reuter, Karsten; Rinke, Patrick; Oberhofer, Harald: Atomic structures and orbital energies of 61,489 crystal-forming organic molecules. Scientific Data 2020-02 7 (1), 2020 mehr… BibTeX Volltext ( DOI )

2019

  • Dvorak, Marc; Golze, Dorothea; Rinke, Patrick: Quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi><mml:mo>/</mml:mo><mml:mi>BSE</mml:mi></mml:mrow></mml:math>. Physical Review Materials 2019-07 3 (7), 2019 mehr… BibTeX Volltext ( DOI )
  • Dvorak, Marc; Rinke, Patrick: Dynamical configuration interaction: Quantum embedding that combines wave functions and Green's functions. Physical Review B 99 (11), 2019 mehr… BibTeX Volltext ( DOI )
  • Ghosh, Kunal; Stuke, Annika; Todorović, Milica; Jørgensen, Peter Bjørn; Schmidt, Mikkel N.; Vehtari, Aki; Rinke, Patrick: Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra. Advanced Science 2019-01 6 (9), 2019 mehr… BibTeX Volltext ( DOI )
  • Golze, Dorothea; Dvorak, Marc; Rinke, Patrick: The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy. Frontiers in Chemistry 2019-07 7, 2019 mehr… BibTeX Volltext ( DOI )
  • Himanen, Lauri; Geurts, Amber; Foster, Adam Stuart; Rinke, Patrick: Data‐Driven Materials Science: Status, Challenges, and Perspectives. Advanced Science 2019-09 6 (21), 2019 mehr… BibTeX Volltext ( DOI )
  • Li, Jun; Wang, Qingxiao; He, Guowei; Widom, Michael; Nemec, Lydia; Blum, Volker; Kim, Moon; Rinke, Patrick; Feenstra, Randall M.: Formation of graphene atop a Si adlayer on the C-face of SiC. Physical Review Materials 2019-08 3 (8), 2019 mehr… BibTeX Volltext ( DOI )
  • Scarbath-Evers, Laura Katharina; Todorović, Milica; Golze, Dorothea; Hammer, René; Widdra, Wolf; Sebastiani, Daniel; Rinke, Patrick: Gold diggers: Altered reconstruction of the gold surface by physisorbed aromatic oligomers. Physical Review Materials 3 (1), 2019 mehr… BibTeX Volltext ( DOI )
  • Seidu, Azimatu; Himanen, Lauri; Li, Jingrui; Rinke, Patrick: Database-driven high-throughput study of coating materials for hybrid perovskites. New Journal of Physics 2019-08 21 (8), 2019, 083018 mehr… BibTeX Volltext ( DOI )
  • Shang, Honghui; Argondizzo, Adam; Tan, Shijing; Zhao, Jin; Rinke, Patrick; Carbogno, Christian; Scheffler, Matthias; Petek, Hrvoje: Electron-phonon coupling in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>d</mml:mi></mml:math> -electron solids: A temperature-dependent study of rutile <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>Ti</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math> by first-principles theory and two-photon photoemission. Physical Review Research 2019-12 1 (3), 2019 mehr… BibTeX Volltext ( DOI )
  • Stuke, Annika; Todorović, Milica; Rupp, Matthias; Kunkel, Christian; Ghosh, Kunal; Himanen, Lauri; Rinke, Patrick: Chemical diversity in molecular orbital energy predictions with kernel ridge regression. The Journal of Chemical Physics 2019-05 150 (20), 2019 mehr… BibTeX Volltext ( DOI )
  • Todorović, Milica; Gutmann, Michael U.; Corander, Jukka; Rinke, Patrick: Bayesian inference of atomistic structure in functional materials. npj Computational Materials 2019-03 5 (1), 2019 mehr… BibTeX Volltext ( DOI )

2018

  • Golze, Dorothea; Wilhelm, Jan; van Setten, Michiel J.; Rinke, Patrick: Core-Level Binding Energies from <i>GW</i>: An Efficient Full-Frequency Approach within a Localized Basis. Journal of Chemical Theory and Computation 2018-08 14 (9), 2018, 4856-4869 mehr… BibTeX Volltext ( DOI )
  • Himanen, Lauri; Rinke, Patrick; Foster, Adam Stuart: Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials. npj Computational Materials 2018-09 4 (1), 2018 mehr… BibTeX Volltext ( DOI )
  • Järvi, Jari; Li, Jingrui; Rinke, Patrick: Multi-scale model for the structure of hybrid perovskites: analysis of charge migration in disordered MAPbI<sub>3</sub> structures. New Journal of Physics 2018-10 20 (10), 2018, 103013 mehr… BibTeX Volltext ( DOI )
  • Kokott, Sebastian; Levchenko, Sergey V; Rinke, Patrick; Scheffler, Matthias: First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New Journal of Physics 2018-03 20 (3), 2018, 033023 mehr… BibTeX Volltext ( DOI )
  • Li, Jingrui; Bouchard, Mathilde; Reiss, Peter; Aldakov, Dmitry; Pouget, Stéphanie; Demadrille, Renaud; Aumaitre, Cyril; Frick, Bernhard; Djurado, David; Rossi, Mariana; Rinke, Patrick: Activation Energy of Organic Cation Rotation in CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> and CD<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects. The Journal of Physical Chemistry Letters 2018-07 9 (14), 2018, 3969-3977 mehr… BibTeX Volltext ( DOI )
  • Li, Jingrui; Järvi, Jari; Rinke, Patrick: Multiscale model for disordered hybrid perovskites: The concept of organic cation pair modes. Physical Review B 2018-07 98 (4), 2018 mehr… BibTeX Volltext ( DOI )
  • Makkonen, Esko; Rinke, Patrick; Lopez-Acevedo, Olga; Chen, Xi: Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory. International Journal of Molecular Sciences 2018-08 19 (8), 2018, 2346 mehr… BibTeX Volltext ( DOI )
  • Shang, Honghui; Raimbault, Nathaniel; Rinke, Patrick; Scheffler, Matthias; Rossi, Mariana; Carbogno, Christian: All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. New Journal of Physics 2018-07 20 (7), 2018, 073040 mehr… BibTeX Volltext ( DOI )
  • Specht, Judith F.; Verdenhalven, Eike; Bieniek, Björn; Rinke, Patrick; Knorr, Andreas; Richter, Marten: Theory of Excitation Transfer between Two-Dimensional Semiconductor and Molecular Layers. Physical Review Applied 2018-04 9 (4), 2018 mehr… BibTeX Volltext ( DOI )

2017

  • Erker, Simon; Rinke, Patrick; Moll, Nikolaj; Hofmann, Oliver T: Doping dependence of the surface phase stability of polar O-terminated (0001̅) ZnO. New Journal of Physics 2017-08 19 (8), 2017, 083012 mehr… BibTeX Volltext ( DOI )
  • Hofmann, Oliver T.; Rinke, Patrick: Band Bending Engineering at Organic/Inorganic Interfaces Using Organic Self‐Assembled Monolayers. Advanced Electronic Materials 2017-01 3 (6), 2017 mehr… BibTeX Volltext ( DOI )
  • Jingrui Li, Jari Järvi, Patrick Rinke: Pair modes of organic cations in hybrid perovskites: Insight from first-principles calculations of supercell models. PACS numbers: 61.50.Ah, 71.15.Mb, 71.15.Nc, 81.07.Pr arXiv:1703.10464v2 [cond-mat.mtrl-sci] 2017-04, 2017 mehr… BibTeX
  • Kivisaari, Pyry; Sadi, Toufik; Li, Jingrui; Rinke, Patrick; Oksanen, Jani: On the Monte Carlo Description of Hot Carrier Effects and Device Characteristics of III‐N LEDs. Advanced Electronic Materials 2017-02 3 (6), 2017 mehr… BibTeX Volltext ( DOI )
  • Kumar, Avijit; Banerjee, Kaustuv; Dvorak, Marc; Schulz, Fabian; Harju, Ari; Rinke, Patrick; Liljeroth, Peter: Charge-Transfer-Driven Nonplanar Adsorption of F<sub>4</sub>TCNQ Molecules on Epitaxial Graphene. ACS Nano 2017-05 11 (5), 2017, 4960-4968 mehr… BibTeX Volltext ( DOI )
  • Shang, Honghui; Carbogno, Christian; Rinke, Patrick; Scheffler, Matthias: Lattice dynamics calculations based on density-functional perturbation theory in real space. Computer Physics Communications 2017-06 215, 2017, 26-46 mehr… BibTeX Volltext ( DOI )
  • Stähler, Julia; Rinke, Patrick: Global and local aspects of the surface potential landscape for energy level alignment at organic-ZnO interfaces. Chemical Physics 2017-03 485-486, 2017, 149-165 mehr… BibTeX Volltext ( DOI )

2016

  • Atalla, Viktor; Zhang, Igor Ying; Hofmann, Oliver T.; Ren, Xinguo; Rinke, Patrick; Scheffler, Matthias: Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation. Physical Review B 2016-07 94 (3), 2016 mehr… BibTeX Volltext ( DOI )
  • Caruso, Fabio; Dauth, Matthias; van Setten, Michiel J.; Rinke, Patrick: Benchmark of <i>GW</i> Approaches for the <i>GW</i>100 Test Set. Journal of Chemical Theory and Computation 2016-09 12 (10), 2016, 5076-5087 mehr… BibTeX Volltext ( DOI )
  • Casadei, Marco; Ren, Xinguo; Rinke, Patrick; Rubio, Angel; Scheffler, Matthias: Density functional theory study of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>α</mml:mi><mml:mtext>−</mml:mtext><mml:mi>γ</mml:mi></mml:mrow></mml:math>phase transition in cerium: Role of electron correlation and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>f</mml:mi></mml:math>-orbital localization. Physical Review B 2016-02 93 (7), 2016 mehr… BibTeX Volltext ( DOI )
  • Chibani, Wael; Ren, Xinguo; Scheffler, Matthias; Rinke, Patrick: Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept. Physical Review B 2016-04 93 (16), 2016 mehr… BibTeX Volltext ( DOI )
  • Dauth, Matthias; Caruso, Fabio; Kümmel, Stephan; Rinke, Patrick: Piecewise linearity in the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>approximation for accurate quasiparticle energy predictions. Physical Review B 2016-03 93 (12), 2016 mehr… BibTeX Volltext ( DOI )
  • Gallandi, Lukas; Marom, Noa; Rinke, Patrick; Körzdörfer, Thomas: Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals. Journal of Chemical Theory and Computation 2016-01 12 (2), 2016, 605-614 mehr… BibTeX Volltext ( DOI )
  • Knight, Joseph W.; Wang, Xiaopeng; Gallandi, Lukas; Dolgounitcheva, Olga; Ren, Xinguo; Ortiz, J. Vincent; Rinke, Patrick; Körzdörfer, Thomas; Marom, Noa: Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of <i>GW</i> Methods. Journal of Chemical Theory and Computation 2016-01 12 (2), 2016, 615-626 mehr… BibTeX Volltext ( DOI )
  • Li, Jingrui; Rinke, Patrick: Atomic structure of metal-halide perovskites from first principles: The chicken-and-egg paradox of the organic-inorganic interaction. Physical Review B 2016-07 94 (4), 2016 mehr… BibTeX Volltext ( DOI )
  • Zhang, Igor Ying; Rinke, Patrick; Perdew, John P.; Scheffler, Matthias: Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation. Physical Review Letters 2016-09 117 (13), 2016 mehr… BibTeX Volltext ( DOI )
  • Zhang, Igor Ying; Rinke, Patrick; Scheffler, Matthias: Wave-function inspired density functional applied to the H<sub>2</sub>/${{\rm{H}}}_{2}^{+}$ challenge. New Journal of Physics 2016-07 18 (7), 2016, 073026 mehr… BibTeX Volltext ( DOI )

2015

  • Bieniek, Bjoern; Hofmann, Oliver T.; Rinke, Patrick: Influence of hydrogen on the structure and stability of ultra-thin ZnO on metal substrates. Applied Physics Letters 2015-04 106 (13), 2015 mehr… BibTeX Volltext ( DOI )
  • Deinert, J.-C.; Hofmann, O. T.; Meyer, M.; Rinke, P.; Stähler, J.: Local aspects of hydrogen-induced metallization of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi mathvariant="normal">ZnO</mml:mi><mml:mo>(</mml:mo><mml:mrow><mml:mn>10</mml:mn><mml:mover><mml:mn>1</mml:mn><mml:mo>¯</mml:mo></mml:mover><mml:mn>0</mml:mn></mml:mrow><mml:mo>)</mml:mo></mml:math>surface. Physical Review B 2015-06 91 (23), 2015 mehr… BibTeX Volltext ( DOI )
  • Hellgren, Maria; Caruso, Fabio; Rohr, Daniel R.; Ren, Xinguo; Rubio, Angel; Scheffler, Matthias; Rinke, Patrick: Static correlation and electron localization in molecular dimers from the self-consistent RPA and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>approximation. Physical Review B 2015-04 91 (16), 2015 mehr… BibTeX Volltext ( DOI )
  • Hofmann, Oliver T.; Rinke, Patrick; Scheffler, Matthias; Heimel, Georg: Integer <i>versus</i> Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE. ACS Nano 2015-08 9 (5), 2015, 5391-5404 mehr… BibTeX Volltext ( DOI )
  • Ihrig, Arvid Conrad; Wieferink, Jürgen; Zhang, Igor Ying; Ropo, Matti; Ren, Xinguo; Rinke, Patrick; Scheffler, Matthias; Blum, Volker: Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New Journal of Physics 2015-09 17 (9), 2015, 093020 mehr… BibTeX Volltext ( DOI )
  • Kioupakis, Emmanouil; Steiauf, Daniel; Rinke, Patrick; Delaney, Kris T.; Van de Walle, Chris G.: First-principles calculations of indirect Auger recombination in nitride semiconductors. Physical Review B 2015-07 92 (3), 2015 mehr… BibTeX Volltext ( DOI )
  • Levchenko, Sergey V.; Ren, Xinguo; Wieferink, Jürgen; Johanni, Rainer; Rinke, Patrick; Blum, Volker; Scheffler, Matthias: Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Computer Physics Communications 2015-07 192, 2015, 60-69 mehr… BibTeX Volltext ( DOI )
  • Nemec, Lydia; Lazarevic, Florian; Rinke, Patrick; Scheffler, Matthias; Blum, Volker: Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mo>(</mml:mo><mml:mn>3</mml:mn><mml:mo>×</mml:mo><mml:mn>3</mml:mn><mml:mo>)</mml:mo><mml:mo>−</mml:mo><mml:mn>3</mml:mn><mml:mi>C</mml:mi><mml:mo>−</mml:mo><mml:mi>SiC</mml:mi><mml:mo>(</mml:mo><mml:mover accent="true"><mml:mn>1</mml:mn><mml:mo>¯</mml:mo></mml:mover><mml:mover accent="true"><mml:mn>1</mml:mn><mml:mo>¯</mml:mo></mml:mover><mml:mover accent="true"><mml:mn>1</mml:mn><mml:mo>¯</mml:mo></mml:mover><mml:mo>)</mml:mo></mml:math>reconstruction. Physical Review B 2015-04 91 (16), 2015 mehr… BibTeX Volltext ( DOI )
  • Pinheiro, Max; Caldas, Marilia J.; Rinke, Patrick; Blum, Volker; Scheffler, Matthias: Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>approach. Physical Review B 2015-11 92 (19), 2015 mehr… BibTeX Volltext ( DOI )
  • Ren, Xinguo; Marom, Noa; Caruso, Fabio; Scheffler, Matthias; Rinke, Patrick: Beyond the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>approximation: A second-order screened exchange correction. Physical Review B 2015-08 92 (8), 2015 mehr… BibTeX Volltext ( DOI )
  • Sezen, Hikmet; Shang, Honghui; Bebensee, Fabian; Yang, Chengwu; Buchholz, Maria; Nefedov, Alexei; Heissler, Stefan; Carbogno, Christian; Scheffler, Matthias; Rinke, Patrick; Wöll, Christof: Evidence for photogenerated intermediate hole polarons in ZnO. Nature Communications 2015-06 6 (1), 2015 mehr… BibTeX Volltext ( DOI )
  • Sforzini, J.; Nemec, L.; Denig, T.; Stadtmüller, B.; Lee, T.-L.; Kumpf, C.; Soubatch, S.; Starke, U.; Rinke, P.; Blum, V.; Bocquet, F. C.; Tautz, F. S.: Approaching Truly Freestanding Graphene: The Structure of Hydrogen-Intercalated Graphene on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mrow><mml:mn>6</mml:mn><mml:mi>H</mml:mi></mml:mrow><mml:mtext>−</mml:mtext><mml:mi>SiC</mml:mi><mml:mo mathvariant="bold">(</mml:mo><mml:mn>0001</mml:mn><mml:mo mathvariant="bold">)</mml:mo></mml:mrow></mml:math>. Physical Review Letters 2015-03 114 (10), 2015 mehr… BibTeX Volltext ( DOI )
  • Sinai, Ofer; Hofmann, Oliver T.; Rinke, Patrick; Scheffler, Matthias; Heimel, Georg; Kronik, Leeor: Multiscale approach to the electronic structure of doped semiconductor surfaces. Physical Review B 2015-02 91 (7), 2015 mehr… BibTeX Volltext ( DOI )
  • van Setten, Michiel J.; Caruso, Fabio; Sharifzadeh, Sahar; Ren, Xinguo; Scheffler, Matthias; Liu, Fang; Lischner, Johannes; Lin, Lin; Deslippe, Jack R.; Louie, Steven G.; Yang, Chao; Weigend, Florian; Neaton, Jeffrey B.; Evers, Ferdinand; Rinke, Patrick: <i>GW</i>100: Benchmarking <i>G</i><sub>0</sub><i>W</i><sub>0</sub> for Molecular Systems. Journal of Chemical Theory and Computation 2015-10 11 (12), 2015, 5665-5687 mehr… BibTeX Volltext ( DOI )

2014

  • Caruso, Fabio; Atalla, Viktor; Ren, Xinguo; Rubio, Angel; Scheffler, Matthias; Rinke, Patrick: First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory. Physical Review B 2014-08 90 (8), 2014 mehr… BibTeX Volltext ( DOI )
  • Verdenhalven, Eike; Knorr, Andreas; Richter, Marten; Bieniek, Bjoern; Rinke, Patrick: Theory of optical excitations in dipole-coupled hybrid molecule-semiconductor layers: Coupling of a molecular resonance to semiconductor continuum states. Physical Review B 2014-06 89 (23), 2014 mehr… BibTeX Volltext ( DOI )
  • Yan, Qimin; Rinke, Patrick; Janotti, Anderson; Scheffler, Matthias; Van de Walle, Chris G.: Effects of strain on the band structure of group-III nitrides. Physical Review B 2014-09 90 (12), 2014 mehr… BibTeX Volltext ( DOI )

2013

  • Atalla, Viktor; Yoon, Mina; Caruso, Fabio; Rinke, Patrick; Scheffler, Matthias: Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach. Physical Review B 2013-10 88 (16), 2013 mehr… BibTeX Volltext ( DOI )
  • Caruso, Fabio; Rinke, Patrick; Ren, Xinguo; Rubio, Angel; Scheffler, Matthias: Self-consistent<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>: All-electron implementation with localized basis functions. Physical Review B 2013-08 88 (7), 2013 mehr… BibTeX Volltext ( DOI )
  • Caruso, Fabio; Rohr, Daniel R.; Hellgren, Maria; Ren, Xinguo; Rinke, Patrick; Rubio, Angel; Scheffler, Matthias: Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory. Physical Review Letters 2013-04 110 (14), 2013 mehr… BibTeX Volltext ( DOI )
  • Hofmann, Oliver T.; Deinert, Jan-Christoph; Xu, Yong; Rinke, Patrick; Stähler, Julia; Wolf, Martin; Scheffler, Matthias: Large work function reduction by adsorption of a molecule with a negative electron affinity: Pyridine on ZnO$(10\bar{1}0)$(101¯). The Journal of Chemical Physics 2013-11 139 (17), 2013 mehr… BibTeX Volltext ( DOI )
  • Hofmann, Oliver T; Atalla, Viktor; Moll, Nikolaj; Rinke, Patrick; Scheffler, Matthias: Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory. New Journal of Physics 2013-12 15 (12), 2013, 123028 mehr… BibTeX Volltext ( DOI )
  • Moll, Nikolaj; Xu, Yong; Hofmann, Oliver T; Rinke, Patrick: Stabilization of semiconductor surfaces through bulk dopants. New Journal of Physics 2013-08 15 (8), 2013, 083009 mehr… BibTeX Volltext ( DOI )
  • Nemec, Lydia; Blum, Volker; Rinke, Patrick; Scheffler, Matthias: Thermodynamic Equilibrium Conditions of Graphene Films on SiC. Physical Review Letters 2013-08 111 (6), 2013 mehr… BibTeX Volltext ( DOI )
  • Ren, Xinguo; Rinke, Patrick; Scuseria, Gustavo E.; Scheffler, Matthias: Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks. Physical Review B 2013-07 2013-05 88 (3), 2013 mehr… BibTeX Volltext ( DOI )
  • Schleife, A.; Varley, J. B.; Fuchs, F.; Rödl, C.; Bechstedt, F.; Rinke, P.; Janotti, A.; Van de Walle, C. G.: Erratum: Tin dioxide from first principles: Quasiparticle electronic states and optical properties [Phys. Rev. B<b>83</b>, 035116 (2011)]. Physical Review B 2013-06 87 (23), 2013 mehr… BibTeX Volltext ( DOI )
  • Schleife, André; Rinke, Patrick; Bechstedt, Friedhelm; Van de Walle, Chris G.: Enhanced Optical Absorption Due to Symmetry Breaking in TiO<sub>2(1–<i>x</i>)</sub>S<sub>2<i>x</i></sub> Alloys. The Journal of Physical Chemistry C 2013-01 117 (8), 2013, 4189-4193 mehr… BibTeX Volltext ( DOI )
  • Schlesinger, Raphael; Xu, Yong; Hofmann, Oliver T.; Winkler, Stefanie; Frisch, Johannes; Niederhausen, Jens; Vollmer, Antje; Blumstengel, Sylke; Henneberger, Fritz; Rinke, Patrick; Scheffler, Matthias; Koch, Norbert: Controlling the work function of ZnO and the energy-level alignment at the interface to organic semiconductors with a molecular electron acceptor. Physical Review B 2013-04 87 (15), 2013 mehr… BibTeX Volltext ( DOI )
  • Stähler, Julia; Hofmann, Oliver T.; Rinke, Patrick; Blumstengel, Sylke; Henneberger, Fritz; Li, Yilei; Heinz, Tony F.: Raman study of 2,7-bis(biphenyl-4-yl-)2′,7′-ditertbutyl-9,9′-spirobifluorene adsorbed on oxide surfaces. Chemical Physics Letters 2013-10 584, 2013, 74-78 mehr… BibTeX Volltext ( DOI )
  • Xu, Yong; Hofmann, Oliver T.; Schlesinger, Raphael; Winkler, Stefanie; Frisch, Johannes; Niederhausen, Jens; Vollmer, Antje; Blumstengel, Sylke; Henneberger, Fritz; Koch, Norbert; Rinke, Patrick; Scheffler, Matthias: Space-Charge Transfer in Hybrid Inorganic-Organic Systems. Physical Review Letters 2013-11 111 (22), 2013 mehr… BibTeX Volltext ( DOI )
  • Zhang, Igor Ying; Ren, Xinguo; Rinke, Patrick; Blum, Volker; Scheffler, Matthias: Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar. New Journal of Physics 2013-12 15 (12), 2013, 123033 mehr… BibTeX Volltext ( DOI )

2012

  • Caruso, F.; Rinke, P.; Ren, X.; Scheffler, M.; Rubio, A.: Unified description of ground and excited states of finite systems: The self-consistent<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>approach. Physical Review B 2012-08 86 (8), 2012 mehr… BibTeX Volltext ( DOI )
  • Casadei, Marco; Ren, Xinguo; Rinke, Patrick; Rubio, Angel; Scheffler, Matthias: Density-Functional Theory for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>f</mml:mi></mml:math>-Electron Systems: The<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi><mml:mtext mathvariant="normal">−</mml:mtext><mml:mi>γ</mml:mi></mml:math>Phase Transition in Cerium. Physical Review Letters 2012-10 109 (14), 2012 mehr… BibTeX Volltext ( DOI )
  • Jiang, Hong; Rinke, Patrick; Scheffler, Matthias: Electronic properties of lanthanide oxides from the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>perspective. Physical Review B 2012-09 86 (12), 2012 mehr… BibTeX Volltext ( DOI )
  • Marom, Noa; Caruso, Fabio; Ren, Xinguo; Hofmann, Oliver T.; Körzdörfer, Thomas; Chelikowsky, James R.; Rubio, Angel; Scheffler, Matthias; Rinke, Patrick: Benchmark of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>methods for azabenzenes. Physical Review B 2012-12 86 (24), 2012 mehr… BibTeX Volltext ( DOI )
  • Paier, Joachim; Ren, Xinguo; Rinke, Patrick; Scuseria, Gustavo E; Grüneis, Andreas; Kresse, Georg; Scheffler, Matthias: Assessment of correlation energies based on the random-phase approximation. New Journal of Physics 2012-04 14 (4), 2012, 043002 mehr… BibTeX Volltext ( DOI )
  • Ramprasad, R.; Zhu, H.; Rinke, Patrick; Scheffler, Matthias: New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals. Physical Review Letters 2012-02 108 (6), 2012 mehr… BibTeX Volltext ( DOI )
  • Ren, Xinguo; Rinke, Patrick; Blum, Volker; Wieferink, Jürgen; Tkatchenko, Alexandre; Sanfilippo, Andrea; Reuter, Karsten; Scheffler, Matthias: Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and<i>GW</i>with numeric atom-centered orbital basis functions. New Journal of Physics 2012-05 14 (5), 2012, 053020 mehr… BibTeX Volltext ( DOI )
  • Ren, Xinguo; Rinke, Patrick; Joas, Christian; Scheffler, Matthias: Random-phase approximation and its applications in computational chemistry and materials science. Journal of Materials Science 2012-06 47 (21), 2012, 7447-7471 mehr… BibTeX Volltext ( DOI )
  • Rinke, Patrick; Schleife, André; Kioupakis, Emmanouil; Janotti, Anderson; Rödl, Claudia; Bechstedt, Friedhelm; Scheffler, Matthias; Van de Walle, Chris G.: First-Principles Optical Spectra for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>F</mml:mi></mml:math>Centers in MgO. Physical Review Letters 2012-03 108 (12), 2012 mehr… BibTeX Volltext ( DOI )
  • Yan, Qimin; Rinke, Patrick; Winkelnkemper, Momme; Qteish, Abdallah; Bimberg, Dieter; Scheffler, Matthias; Van de Walle, Chris G.: Strain effects and band parameters in MgO, ZnO, and CdO. Applied Physics Letters 2012-10 101 (15), 2012 mehr… BibTeX Volltext ( DOI )

2011

  • Giantomassi, M.; Stankovski, M.; Shaltaf, R.; Grüning, M.; Bruneval, F.; Rinke, P.; Rignanese, G.‐M.: Electronic properties of interfaces and defects from many‐body perturbation theory: Recent developments and applications. physica status solidi (b) 2011-01 248 (2), 2011, 275-289 mehr… BibTeX Volltext ( DOI )
  • Kioupakis, Emmanouil; Rinke, Patrick; Delaney, Kris T.; Van de Walle, Chris G.: Indirect Auger recombination as a cause of efficiency droop in nitride light-emitting diodes. Applied Physics Letters 2011-04 98 (16), 2011 mehr… BibTeX Volltext ( DOI )
  • Ren, Xinguo; Tkatchenko, Alexandre; Rinke, Patrick; Scheffler, Matthias: Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations. Physical Review Letters 2011-04 106 (15), 2011 mehr… BibTeX Volltext ( DOI )
  • Schleife, A.; Varley, J. B.; Fuchs, F.; Rödl, C.; Bechstedt, F.; Rinke, P.; Janotti, A.; Van de Walle, C. G.: Tin dioxide from first principles: Quasiparticle electronic states and optical properties. Physical Review B 2011-01 83 (3), 2011 mehr… BibTeX Volltext ( DOI )

2010

  • Havu, Paula; Blum, Volker; Havu, Ville; Rinke, Patrick; Scheffler, Matthias: Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory. Physical Review B 2010-10 82 (16), 2010 mehr… BibTeX Volltext ( DOI )
  • Janotti, A.; Varley, J. B.; Rinke, P.; Umezawa, N.; Kresse, G.; Van de Walle, C. G.: Hybrid functional studies of the oxygen vacancy in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>. Physical Review B 2010-02 81 (8), 2010 mehr… BibTeX Volltext ( DOI )
  • Jiang, Hong; Gomez-Abal, Ricardo I.; Rinke, Patrick; Scheffler, Matthias: Electronic band structure of zirconia and hafnia polymorphs from the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>perspective. Physical Review B 2010-02 81 (8), 2010 mehr… BibTeX Volltext ( DOI )
  • Jiang, Hong; Gomez-Abal, Ricardo I.; Rinke, Patrick; Scheffler, Matthias: First-principles modeling of localized<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>d</mml:mi></mml:math>states with the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi><mml:mo>@</mml:mo><mml:mtext>LDA</mml:mtext><mml:mo>+</mml:mo><mml:mi>U</mml:mi></mml:mrow></mml:math>approach. Physical Review B 2010-07 82 (4), 2010 mehr… BibTeX Volltext ( DOI )
  • Kioupakis, Emmanouil; Rinke, Patrick; Schleife, André; Bechstedt, Friedhelm; Van de Walle, Chris G.: Free-carrier absorption in nitrides from first principles. Physical Review B 2010-06 81 (24), 2010 mehr… BibTeX Volltext ( DOI )
  • Kioupakis, Emmanouil; Rinke, Patrick; Van de Walle, Chris G.: Determination of Internal Loss in Nitride Lasers from First Principles. Applied Physics Express 2010-07 3 (8), 2010, 082101 mehr… BibTeX Volltext ( DOI )
  • Martin-Samos, L.; Roma, G.; Rinke, P.; Limoge, Y.: Charged Oxygen Defects in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>SiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>: Going beyond Local and Semilocal Approximations to Density Functional Theory. Physical Review Letters 2010-02 104 (7), 2010 mehr… BibTeX Volltext ( DOI )
  • Yan, Qimin; Rinke, Patrick; Scheffler, Matthias; Van de Walle, Chris G.: Role of strain in polarization switching in semipolar InGaN/GaN quantum wells. Applied Physics Letters 2010-10 97 (18), 2010 mehr… BibTeX Volltext ( DOI )
  • Yan, Qimin; Rinke, Patrick; Winkelnkemper, M; Qteish, A; Bimberg, D; Scheffler, Matthias; Van de Walle, Chris G: Band parameters and strain effects in ZnO and group-III nitrides. Semiconductor Science and Technology 2010-12 26 (1), 2010, 014037 mehr… BibTeX Volltext ( DOI )

2009

  • Christoph Freysoldt, Patrick Rinke, Matthias Scheffler: Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films. arXiv:0906.4565v1 submitted to Phys. Rev. Lett 2009-06, 2009 mehr… BibTeX
  • Delaney, Kris T.; Rinke, Patrick; Van de Walle, Chris G.: Auger recombination rates in nitrides from first principles. Applied Physics Letters 2009-05 94 (19), 2009 mehr… BibTeX Volltext ( DOI )
  • Jiang, Hong; Gomez-Abal, Ricardo I.; Rinke, Patrick; Scheffler, Matthias: Localized and Itinerant States in Lanthanide Oxides United by<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>G</mml:mi><mml:mi>W</mml:mi><mml:mtext> </mml:mtext><mml:mo>@</mml:mo><mml:mtext> </mml:mtext><mml:mi>LDA</mml:mi><mml:mo>+</mml:mo><mml:mi>U</mml:mi></mml:math>. Physical Review Letters 2009-03 102 (12), 2009 mehr… BibTeX Volltext ( DOI )
  • Ren, Xinguo; Rinke, Patrick; Scheffler, Matthias: Exploring the random phase approximation: Application to CO adsorbed on Cu(111). Physical Review B 80 (4), 2009 mehr… BibTeX Volltext ( DOI )
  • Rinke, Patrick; Janotti, Anderson; Scheffler, Matthias; Van de Walle, Chris G.: Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:math>Approach for the Silicon Self-Interstitial. Physical Review Letters 2009-01 102 (2), 2009 mehr… BibTeX Volltext ( DOI )
  • Yan, Qimin; Rinke, Patrick; Scheffler, Matthias; Van de Walle, Chris G.: Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN. Applied Physics Letters 2009-09 95 (12), 2009 mehr… BibTeX Volltext ( DOI )

2008

  • Freysoldt, Christoph; Eggert, Philipp; Rinke, Patrick; Schindlmayr, Arno; Scheffler, Matthias: Screening in two dimensions:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>calculations for surfaces and thin films using the repeated-slab approach. Physical Review B 2008-06 77 (23), 2008 mehr… BibTeX Volltext ( DOI )
  • Rinke, Patrick; Qteish, Abdallah; Neugebauer, Jörg; Scheffler, Matthias: Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations. physica status solidi (b) 2008-04 245 (5), 2008, 929-945 mehr… BibTeX Volltext ( DOI )
  • Rinke, Patrick; Winkelnkemper, M.; Qteish, A.; Bimberg, D.; Neugebauer, J.; Scheffler, M.: Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN. Physical Review B 2008-02 77 (7), 2008 mehr… BibTeX Volltext ( DOI )
  • Umezawa, Naoto; Janotti, Anderson; Rinke, Patrick; Chikyow, Toyohiro; Van de Walle, Chris G.: Optimizing optical absorption of TiO2 by alloying with TiS2. Applied Physics Letters 2008-01 92 (4), 2008 mehr… BibTeX Volltext ( DOI )

2007

  • Freysoldt, Christoph; Eggert, Philipp; Rinke, Patrick; Schindlmayr, Arno; Godby, R.W.; Scheffler, Matthias: Dielectric anisotropy in the GW space–time method. Computer Physics Communications 2007-01 176 (1), 2007, 1-13 mehr… BibTeX Volltext ( DOI )
  • Freysoldt, Christoph; Rinke, Patrick; Scheffler, Matthias: Ultrathin Oxides: Bulk-Oxide-Like Model Surfaces or Unique Films? Physical Review Letters 2007-08 99 (8), 2007 mehr… BibTeX Volltext ( DOI )
  • Morris, Andrew J.; Stankovski, Martin; Delaney, Kris T.; Rinke, Patrick; García-González, P.; Godby, R. W.: Vertex corrections in localized and extended systems. Physical Review B 2007-10 76 (15), 2007 mehr… BibTeX Volltext ( DOI )
  • Nelson, W.; Bokes, P.; Rinke, Patrick; Godby, R. W.: Self-interaction in Green’s-function theory of the hydrogen atom. Physical Review A 2007-03 75 (3), 2007 mehr… BibTeX Volltext ( DOI )
  • Weber, J. R.; Janotti, A.; Rinke, P.; Van de Walle, C. G.: Dangling-bond defects and hydrogen passivation in germanium. Applied Physics Letters 2007-10 91 (14), 2007 mehr… BibTeX Volltext ( DOI )

2006

  • Qteish, Abdallah; Rinke, Patrick; Scheffler, Matthias; Neugebauer, Jörg: Exact-exchange-based quasiparticle energy calculations for the band gap, effective masses, and deformation potentials of ScN. Physical Review B 2006-12 74 (24), 2006 mehr… BibTeX Volltext ( DOI )
  • Rinke, P.; Scheffler, M.; Qteish, A.; Winkelnkemper, M.; Bimberg, D.; Neugebauer, J.: Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory. Applied Physics Letters 2006-10 89 (16), 2006 mehr… BibTeX Volltext ( DOI )

2005

  • Rinke, Patrick; Qteish, Abdallah; Neugebauer, Jörg; Freysoldt, Christoph; Scheffler, Matthias: Combining<i>GW</i>calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors. New Journal of Physics 2005-01 7, 2005, 126-126 mehr… BibTeX Volltext ( DOI )

2004

  • Delaney, Kris; García-González, P.; Rubio, Angel; Rinke, Patrick; Godby, R. W.: Comment on “Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency”. Physical Review Letters 2004-12 93 (24), 2004 mehr… BibTeX Volltext ( DOI )
  • Rinke, Patrick; Delaney, Kris; García-González, P.; Godby, R. W.: Image states in metal clusters. Physical Review A 2004-12 70 (6), 2004 mehr… BibTeX Volltext ( DOI )

2003

  • Fratesi, G.; Brivio, G. P.; Rinke, Patrick; Godby, R. W.: Image resonance in the many-body density of states at a metal surface. Physical Review B 2003-11 68 (19), 2003 mehr… BibTeX Volltext ( DOI )
Books, Book Chapters & Patents
SucheHinweis: Die „Schnellsuche“ findet nur Text in den angezeigten Feldern; nicht in Abstracts oder Schlagwörtern. Der Suchbegriff muss mindestens 3 Buchstaben lang sein.

2021

  • Stosiek, Matthias; Weiner, Felix; Evers, Ferdinand: Anderson Transitions and Interactions. In: High Performance Computing in Science and Engineering '20 2022-01. Springer International Publishing, 2021 mehr… BibTeX Volltext ( DOI )

2013

  • E. Kioupakis, P. Rinke, A. Janotti, Q. Yan, C.G. Van de Walle: Energy Conversion: Solid-State Lighting, Chapter 8. In: Aron Walsh, Alexey A. Sokol, C. Richard A. Catlow (Hrsg.): Computational Approaches to Energy Materials 2013-04. Wiley Online Library, 2013 mehr… BibTeX

2011

  • FJ Himpsel, Y Koval, I Lazareva, P Müller, K Müller, K Henkel, D Friedrich, Andreas Klein, Bastian Siepchen, Bettina Späth, Eric Mankel, Thomas Mayer, Wolfram Jaegermann, Kerstin Schmale, Mariano Grünebaum, Martin Janssen, Stefan Baumann, Falk Schulze-Küppers, Hans-Dieter Wiemhöfer, Grzegorz Lupina, Olaf Seifarth, Piotr Dudek, Grzegorz Kozlowski, Jarek Dabrowski, Hans-Jürgen Thieme, Gunther Lippert, Thomas Schroeder, Hans-Joachim Müssig, William D Parker, John W Wilkins, Richard G Hennig, M Giantomassi, M Stankovski, R Shaltaf, M Grüning, F Bruneval, P Rinke, GM Rignanese: Electronic Properties of Interfaces and Defects from Many-Body Perturbation Theory: Recent Developments and Applications. In: Dr. Audrius Alkauskas, Prof. Dr. Peter Deák, Prof. Dr. Jörg Neugebauer, Prof. Dr. Alfredo Pasquarello, Prof. Dr. Chris G. Van de Walle (Hrsg.): Advanced Calculations for Defects in Materials: Electronic Structure Methods 2011-. Wiley‐VCH Verlag GmbH & Co. KGaA , 2011 mehr… BibTeX
  • Matteo Giantomassi, Martin Stankovski, Riad Shaltaf, Myrta Grüning, Fabien Bruneval, Patrick Rinke, Gian-marco Rignanese: Electronic Properties of Interfaces and Defects from Many-Body Perturbation Theory: Recent Developments and Applications Chapter 3. In: Dr. Audrius Alkauskas, Prof. Dr. Peter Deák, Prof. Dr. Jörg Neugebauer, Prof. Dr. Alfredo Pasquarello, Prof. Dr. Chris G. Van de Walle (Hrsg.): Advanced Calculations for Defects in Materials: Electronic Structure Methods 2011-. Wiley‐VCH Verlag GmbH & Co. KGaA, 2011 mehr… BibTeX
Conference/Seminar/Workshop Talks, Papers and Posters
SucheHinweis: Die „Schnellsuche“ findet nur Text in den angezeigten Feldern; nicht in Abstracts oder Schlagwörtern. Der Suchbegriff muss mindestens 3 Buchstaben lang sein.

2022

  • Armi Tiihonen ~Armi_Tiihonen , Louis Filstroff, Petrus Mikkola, Emma Lehto, Samuel Kaski, Milica Todorović, Patrick Rinke: More trustworthy Bayesian optimization of materials properties by adding human into the loop. 36th Conference on Neural Information Processing Systems (NeurIPS 2022) AI4Mat 2022 Poster, NeurIPS 2022 Workshop AI4Mat , 2022New Orleans, United States, Nov 2022-11 mehr… BibTeX

2020

  • Lauri Himanen, Amber Geurts, Adam Stuart Foster, Patrick Rinke: Erratum: Data-Driven Materials Science: Status, Challenges, and Perspectives. Advanced Science Band 7 Ausgabe 2 Seiten 1903667-1903667, 2020(Weinheim, Baden-wurttemberg, Germany) Jan 2020-01 mehr… BibTeX
  • Petrus Mikkola, Milica Todorović, Jari Järvi, Patrick Rinke, Samuel Kaski: Projective Preferential Bayesian Optimization. Proceedings of the 37th International Conference on Machine Learning, PMLR 119:6884-6892, 2020Volume 119: 13-18 July 2020, Virtual 2020-07 mehr… BibTeX

2019

  • Stosiek Matthias, Evers Ferdinand: Effects of self-consistency in mean-field theories of disordered systems: Superconductor Insulator Transition. DPG Spring meeting 2019 of the Condensed Matters Section (SKM) RN:50056844, Deutschen Physikalischen Gesellschaft; , 2019Verhandlungen der Deutschen Physikalischen Gesellschaft; ISSN 0420-0195; Worldcat; CODEN VDPEAZ; (Regensburg 2019 issue); [1 p.] 31 Mar - 5 Apr 2019-04 mehr… BibTeX

2018

  • Stosiek Matthias, Evers Ferdinand: Properties of self-consistent random matrices: Case study for the superconductor-insulator transition. CMD27: DPG Spring meeting 2018 - Joint Meeting of the DPG and EPS Condensed Matter Divisions together with the Statistical and Nonlinear Physics Division of the EPS and the working groups Equal Opportunities (DPG), Industry and Business (DPG), Deutschen Physikalischen Gesellschaft, 2018Verhandlungen der Deutschen Physikalischen Gesellschaft; ISSN 0420-0195; Worldcat; CODEN VDPEAZ; (Berlin 2018 issue); [1 p.] 11-16 Mar 2018-03 mehr… BibTeX
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