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Technical University of Munich
Picture of Patrick Rinke

Patrick Rinke, Prof. Dr.

Prof. Dr. Patrick Rinke Lehrstuhl für AI-based Materials Science TUM School of Natural Sciences Department Physik PH-I Besucheradresse: Dept. Chemie, Lichtenbergstr. 4, Raum CH 63207 https://nav.tum.de/room/5403.05.320I Postadresse: Dept. Physik PH-I, James-Franck-Str. 1 D-85748 Garching bei München, Germany

Chair of AI-based Materials Science (Prof. Rinke)

Place of employment

Chair of AI-based Materials Science (Prof. Rinke)

Lichtenbergstr. 4(5403)/V
85748 Garching b. München

Curriculum Vitae
Google Scholar Profile
ORCID ID

Research Interests

The Chair of AI-based Materials Science  is developing electronic structure and machine learning methods and applies them to pertinent problems in material science, surface science, physics, chemistry and the nano sciences.

Prizes and Awards

Teaching

Winter term 2024/25

Course no. Title Dates Duration Type Lecturer (assistant)
0000002588 Academic Writing Skills: Scientific Publications Link 2 SE
P. Rinke
0000002582 Computer Tutorial to Introduction to Machine Learning for Materials Science Link 2 UE
P. Rinke [L]
M. Stosiek
0000002585 Current Topics in AI-Based Materials Science Link 2 SE
P. Rinke
0000002590 Digitizing Materials Science Link 1 SE
P. Rinke
0000002574 Introduction to Machine Learning for Materials Science Link 2 VO
P. Rinke
M. Stosiek
0000002343 Machine Learning for Natural Sciences Link 2 PS
P. Rinke
H. Stein
0000002347 Revision Course to Machine Learning for Natural Sciences Link 2 RE
P. Rinke [L]
H. Stein
0000001422 Theory and Computation of Materials and Molecules Link 1 SE
D. Egger
A. Gagliardi
F. Ortmann
P. Rinke
C. Stein

Summer term 2025

Course no. Title Dates Duration Type Lecturer (assistant)
0000002931 Academic Writing Skills: Scientific Publications Link 2 SE
P. Rinke
P. Pisal
0000002935 Accelerated Materials Science Link 2 PS
P. Rinke
0000002938 Atomistic Machine Learning Link 2 VO
P. Rinke
C. Larsen
M. Stosiek
0000002939 Computer Tutorial to Atomistic Machine Learning Link 2 UE
P. Rinke [L]
C. Larsen
M. Stosiek
0000002934 Current Topics in AI-Based Materials Science Link 2 SE
P. Rinke
0000200395 Mentoring in the Bachelor’s Program Physics Link 0.2 KO
P. Rinke
0000002936 Revision Course to Accelerated Materials Science Link 2 RE
P. Rinke [L]
0000003073 Theory and Computation of Materials and Molecules Link 1 SE
D. Egger
A. Gagliardi
F. Ortmann
P. Rinke
C. Stein

Supervised Theses

Dissertations

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Publications

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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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )
  • Sandström, Hilda; Rissanen, Matti; Rousu, Juho; Rinke, Patrick: Data‐Driven Compound Identification in Atmospheric Mass Spectrometry. Advanced Science 2024-02 02 ( ), 2024 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )

2022

  • 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 more… BibTeX Full text ( DOI )
  • 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 more… BibTeX
  • 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )
  • 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 more… 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 more… BibTeX
  • 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )
  • Dvorak, Marc; Rinke, Patrick: Dynamical configuration interaction: Quantum embedding that combines wave functions and Green's functions. Physical Review B 99 (11), 2019 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )
  • Golze, Dorothea; Dvorak, Marc; Rinke, Patrick: The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy. Frontiers in Chemistry 2019-07 7, 2019 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )
  • 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 (Ed.): Computational Approaches to Energy Materials 2013-04. Wiley Online Library, 2013 more… BibTeX
  • 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )

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 (Ed.): Advanced Calculations for Defects in Materials: Electronic Structure Methods 2011-. Wiley‐VCH Verlag GmbH & Co. KGaA , 2011 more… BibTeX
  • 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )
  • 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 (Ed.): Advanced Calculations for Defects in Materials: Electronic Structure Methods 2011-. Wiley‐VCH Verlag GmbH & Co. KGaA, 2011 more… BibTeX
  • 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )
  • Rinke, Patrick; Delaney, Kris; García-González, P.; Godby, R. W.: Image states in metal clusters. Physical Review A 2004-12 70 (6), 2004 more… BibTeX Full text ( 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 more… BibTeX Full text ( DOI )
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