Georg Kresse

2025

Core-hole induced misalignment between Van Hove singularities and K-edge fine structure in carbon nanotubes

Unzog, M., Tal, A., Melo, P., Senga, R., Suenaga, K., Pichler, T. & Kresse, G., 18 Feb 2025, In: Physical Review Research. 7, 13 p., 013172.

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Open Access

Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids

Moerman, E., Miranda, H., Gallo, A., Irmler, A., Schäfer, T., Hummel, F., Engel, M., Kresse, G., Scheffler, M. & Grüneis, A., 15 Mar 2025, In: Physical Review B. 111, 12, 7 p., L121202.

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Open Access

Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential

Romano, S., Montero de Hijes, P., Meier, M., Kresse, G., Franchini, C. & Dellago, C., 25 Feb 2025, In: Journal of Chemical Theory and Computation. 21, 4, p. 1951-1960 10 p.

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Open Access

2024

Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations

Jinnouchi, R., Karsai, F. & Kresse, G., 23 Dec 2024, In: Chemical Science. 16, 5, p. 2335-2343 9 p.

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Open Access

Comparing machine learning potentials for water: Kernel-based regression and Behler-Parrinello neural networks

Montero de Hijes, P., Dellago, C., Jinnouchi, R., Schmiedmayer, B. & Kresse, G., 21 Mar 2024, In: Journal of Chemical Physics. 160, 11, 12 p., 114107.

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Open Access

Density-based long-range electrostatic descriptors for machine learning force fields

Faller, C., Kaltak, M. & Kresse, G., 7 Dec 2024, In: Journal of Chemical Physics. 161, 21, 11 p., 214701.

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Open Access

Density isobar of water and melting temperature of ice: Assessing common density functionals

Montero de Hijes, P., Dellago, C., Jinnouchi, R. & Kresse, G., 7 Oct 2024, In: Journal of Chemical Physics. 161, 13, 8 p., 131102 .

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Open Access

Derivative learning of tensorial quantities—Predicting finite temperature infrared spectra from first principles

Schmiedmayer, B. & Kresse, G., 28 Aug 2024, In: Journal of Chemical Physics. 161, 8, 10 p., 084703.

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Open Access

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., Eimre, K., Flage-Larsen, E., Fornari, M., Garcia, A., Genovese, L., Giantomassi, M., Huber, S. P., Janssen, H., Kastlunger, G., Krack, M., & 25 othersKresse, G., Kühne, T. D., Lejaeghere, K., Madsen, G. K. H., Marsman, M., Marzari, N., Michalicek, G., Mirhosseini, H., Müller, T. M. A., Petretto, G., Pickard, C. J., Poncé, S., Rignanese, G. M., Rubel, O., Ruh, T., Sluydts, M., Vanpoucke, D. E. P., Vijay, S., Wolloch, M., Wortmann, D., Yakutovich, A. V., Yu, J., Zadoks, A., Zhu, B. & Pizzi, G., Jan 2024, In: Nature Reviews Physics. 6, p. 45–58 14 p.

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Layer-by-layer phase transformation in Ti₃O₅ revealed by machine-learning molecular dynamics simulations

Liu, M., Wang, J., Hu, J., Liu, P., Niu, H., Yan, X., Li, J., Yan, H., Yang, B., Sun, Y., Chen, C., Kresse, G., Zuo, L. & Chen, X. Q., 9 Apr 2024, In: Nature Communications. 15, 10 p., 3079.

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Open Access

Machine learning-aided first-principles calculations of redox potentials

Jinnouchi, R., Karsai, F. & Kresse, G., 20 May 2024, In: npj Computational Materials. 10, 1, 11 p., 107.

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Open Access

Stoichiometric reconstruction of the Al₂O₃(0001) surface

Hütner, J. I., Conti, A., Kugler, D., Mittendorfer, F., Kresse, G., Schmid, M., Diebold, U. & Balajka, J., 13 Sept 2024, In: Science. 385, 6714, p. 1241-1244 4 p.

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Toward Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo

Sukurma, Z., Schlipf, M., Humer, M., Taheridehkordi, A. & Kresse, G., 28 May 2024, In: Journal of Chemical Theory and Computation. 20, 10, p. 4205–4217 13 p.

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Open Access

2023

Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules: Journal of Chemical Theory and Computation

Sukurma, Z., Schlipf, M., Humer, M., Taheridehkordi, A. & Kresse, G., 8 Aug 2023, In: Journal of Chemical Theory and Computation. 19, 15, p. 4921–4934 14 p.

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Open Access

Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111)

Liu, P., Wang, J., Avargues, N., Verdi, C., Singraber, A., Karsai, F., Chen, X-Q. & Kresse, G., 17 Feb 2023, In: Physical Review Letters. 130, 7, 6 p., 078001.

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Machine Learning Density Functionals from the Random-Phase Approximation

Riemelmoser, S., Verdi, C., Kaltak, M. & Kresse, G., 24 Oct 2023, In: Journal of Chemical Theory and Computation. 19, 20, p. 7287-7299 13 p.

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Open Access

Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids

Taheridehkordi, A., Schlipf, M., Sukurma, Z., Humer, M., Grüneis, A. & Kresse, G., 28 Jul 2023, In: Journal of Chemical Physics. 159, 4, 14 p., 044109.

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Open Access

Proton Transport in Perfluorinated Ionomer Simulated by Machine-Learned Interatomic Potential

Jinnouchi, R., Minami, S., Karsai, F., Verdi, C. & Kresse, G., 13 Apr 2023, In: Journal of Physical Chemistry Letters. 14, 14, p. 3581-3588 8 p.

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Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory

Verdi, C., Ranalli, L., Franchini, C. & Kresse, G., Mar 2023, In: Physical Review Materials. 7, 3, 6 p., L030801.

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Temperature-Dependent Anharmonic Phonons in Quantum Paraelectric KTaO₃ by First Principles and Machine-Learned Force Fields

Ranalli, L., Verdi, C., Monacelli, L., Kresse, G., Calandra, M. & Franchini, C., Apr 2023, In: Advanced Quantum Technologies. 6, 4, 7 p., 2200131.

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Open Access

2022

Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods

Humer, M., Harding, M. E., Schlipf, M., Taheridehkordi, A., Sukurma, Z., Klopper, W. & Kresse, G., 21 Nov 2022, In: Journal of Chemical Physics. 157, 19, 11 p., 194113.

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Open Access

2021

Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current

de Wijs, G. A., Kresse, G., Havenith, R. W. A. & Marsman, M., 21 Dec 2021, In: Journal of Chemical Physics. 155, 23, 8 p., 234101.

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Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions

Dirnberger, D., Kresse, G., Franchini, C. & Reticcioli, M., 17 Jun 2021, In: Journal of Physical Chemistry C. 125, 23, p. 12921–12928 8 p.

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Open Access

First-principles hydration free energies of oxygenated species at water-platinum interfaces

Jinnouchi, R., Karsai, F., Verdi, C. & Kresse, G., 7 Mar 2021, In: Journal of Chemical Physics. 154, 9, 8 p., 094107.

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Local embedding of coupled cluster theory into the random phase approximation using plane waves

Schäfer, T., Libisch, F., Kresse, G. & Grüneis, A., 6 Jan 2021, In: Journal of Chemical Physics. 154, 1, 6 p., 011101.

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Open Access

New insights into the 1D carbon chain through the RPA

Ramberger, B. & Kresse, G., 7 Mar 2021, In: Physical Chemistry Chemical Physics. 23, 9, p. 5254-5260 7 p.

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Open Access

Nonrad: Computing nonradiative capture coefficients from first principles

Turiansky, M. E., Alkauskas, A., Engel, M., Kresse, G., Wickramaratne, D., Shen, J-X., Dreyer, C. E. & Van de Walle, C. G., Oct 2021, In: Computer Physics Communications. 267, 7 p., 108056.

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Open Access

Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation

Varrassi, L., Liu, P., Ergönenc Yavas, Z., Bokdam, M., Kresse, G. & Franchini, C., 9 Jul 2021, In: Physical Review Materials. 5, 7, 17 p., 074601.

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Optimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation

Riemelmoser, S., Kaltak, M. & Kresse, G., 21 Apr 2021, In: Journal of Chemical Physics. 154, 15, 17 p., 154103.

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Open Access

Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials

Verdi, C., Karsai, F., Liu, P., Jinnouchi, R. & Kresse, G., 30 Sept 2021, In: npj Computational Materials. 7, 1, 9 p., 156.

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Open Access

α−β phase transition of zirconium predicted by on-the-fly machine-learned force field

Liu, P., Verdi, C., Karsai, F. & Kresse, G., 24 May 2021, In: Physical Review Materials. 5, 5, 11 p., 053804.

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2020

Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals

Tal, A., Liu, P., Kresse, G. & Pasquarello, A., 20 Jul 2020, In: Physical Review Research. 2, 3, 6 p., 032019.

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Open Access

Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO

Liu, P., Franchini, C., Marsman, M. & Kresse, G., 1 Jan 2020, In: Journal of Physics: Condensed Matter. 32, 1, p. 015502 11 p., 015502.

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Open Access

Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO₃ and NaOsO₃

Liu, P., He, J., Kim, B., Khmelevskyi, S., Toschi, A., Kresse, G. & Franchini, C., 15 Apr 2020, In: Physical Review Materials. 4, 4, 10 p., 045001.

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Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials

Jinnouchi, R., Karsai, F., Verdi, C., Asahi, R. & Kresse, G., 21 Jun 2020, In: Journal of Chemical Physics. 152, 23, 9 p., 234102.

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Open Access

Plane wave basis set correction methods for RPA correlation energies

Riemelmoser, S., Kaltak, M. & Kresse, G., 7 Apr 2020, In: Journal of Chemical Physics. 152, 13, 13 p., 134103.

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Open Access

2019

Copernicium: A Relativistic Noble Liquid

Mewes, J. M., Smits, O. R., Kresse, G. & Schwerdtfeger, P., 9 Dec 2019, In: Angewandte Chemie - International Edition. 58, 50, p. 17964-17968 5 p.

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Open Access

Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference

Jinnouchi, R., Lahnsteiner, J., Karsai, F., Kresse, G. & Bokdam, M., 7 Jun 2019, In: Physical Review Letters. 122, 22, 5 p., 225701.

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Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

Brandenburg, J. G., Zen, A., Fitzner, M., Ramberger, B., Kresse, G., Tsatsoulis, T., Grueneis, A., Michaelides, A. & Alfe, D., 7 Feb 2019, In: The Journal of Physical Chemistry Letters. 10, 3, p. 358-368 11 p.

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Georg Kresse

Publications

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