Manuel Grumet

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Manuel Grumet, M.Sc.

Lehrstuhl für KI-basierte Materialforschung (Prof. Rinke)

Phone: +49 (89) 289-12467; +49 (89) 289-52782
E-mail: manuel.grumet@tum.de

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Curriculum Vitae

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Dissertation by Manuel Grumet

Computational Raman Spectroscopy for Solid-State Ion Conductors, 2025.

Publications

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2026

Grumet, Manuel; Miyagawa, Takeru; Pittet, Olivier; Pegolo, Paolo; Thalmann, Karin S ; Kaiser, Waldemar; Egger, David A: Revealing fast ionic conduction in solid electrolytes through machine learning accelerated Raman calculations. AI for Science 2 (1), 2026, 011001 mehr… BibTeX Volltext ( DOI )

2025

Egger, David A.; Grumet, Manuel; Bučko, Tomáš: Machine learning accelerates Raman computations from molecular dynamics for materials science. The Journal of Chemical Physics 163 (12), 2025 mehr… BibTeX Volltext ( DOI )

2024

Caicedo-Dávila, Sebastián; Cohen, Adi; Motti, Silvia G.; Isobe, Masahiko; McCall, Kyle M.; Grumet, Manuel; Kovalenko, Maksym V.; Yaffe, Omer; Herz, Laura M.; Fabini, Douglas H.; Egger, David A.: Disentangling the effects of structure and lone-pair electrons in the lattice dynamics of halide perovskites. Nature Communications 15 (1), 2024 mehr… BibTeX Volltext ( DOI )
Grumet, Manuel; von Scarpatetti, Clara; Bučko, Tomáš; Egger, David A.: Delta Machine Learning for Predicting Dielectric Properties and Raman Spectra. The Journal of Physical Chemistry C 128 (15), 2024, 6464-6470 mehr… BibTeX Volltext ( DOI )
Hegner, Franziska S.; Cohen, Adi; Rudel, Stefan S.; Kronawitter, Silva M.; Grumet, Manuel; Zhu, Xiangzhou; Korobko, Roman; Houben, Lothar; Jiang, Chang‐Ming; Schnick, Wolfgang; Kieslich, Gregor; Yaffe, Omer; Sharp, Ian D.; Egger, David A.: The Critical Role of Anharmonic Lattice Dynamics for Macroscopic Properties of the Visible Light Absorbing Nitride Semiconductor CuTaN <sub>2</sub>. Advanced Energy Materials 14 (19), 2024 mehr… BibTeX Volltext ( DOI )
Miyagawa, Takeru; Krishnan, Namita; Grumet, Manuel; Baecker, Christian Reverón; Kaiser, Waldemar; Egger, David A.: Accurate description of ion migration in solid-state ion conductors from machine-learning molecular dynamics. Journal of Materials Chemistry A 12 (19), 2024, 11344-11361 mehr… BibTeX Volltext ( DOI )
O’Leary, Willis; Grumet, Manuel; Kaiser, Waldemar; Bučko, Tomáš; Rupp, Jennifer L. M.; Egger, David A.: Rapid Characterization of Point Defects in Solid-State Ion Conductors Using Raman Spectroscopy, Machine-Learning Force Fields, and Atomic Raman Tensors. Journal of the American Chemical Society 146 (39), 2024, 26863-26876 mehr… BibTeX Volltext ( DOI )
Schwade, Martin; Schilcher, Maximilian J.; Reverón Baecker, Christian; Grumet, Manuel; Egger, David A.: Temperature-transferable tight-binding model using a hybrid-orbital basis. The Journal of Chemical Physics 160 (13), 2024 mehr… BibTeX Volltext ( DOI )

2022

Brenner, Thomas M.; Grumet, Manuel; Till, Paul; Asher, Maor; Zeier, Wolfgang G.; Egger, David A.; Yaffe, Omer: Anharmonic Lattice Dynamics in Sodium Ion Conductors. The Journal of Physical Chemistry Letters 13 (25), 2022, 5938-5945 mehr… BibTeX Volltext ( DOI )

2018

Grumet, Manuel; Liu, Peitao; Kaltak, Merzuk; Klimeš, Jiří; Kresse, Georg: Beyond the quasiparticle approximation: Fully self-consistent <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> calculations. Physical Review B 98 (15), 2018 mehr… BibTeX Volltext ( DOI )