| Phase transitions of hybrid perovskites simulated by machine-learning force fields trained on the fly with Bayesian inference R Jinnouchi, J Lahnsteiner, F Karsai, G Kresse, M Bokdam Physical review letters 122 (22), 225701, 2019 | 338 | 2019 |
| On-the-fly machine learning force field generation: Application to melting points R Jinnouchi, F Karsai, G Kresse Physical Review B 100 (1), 014105, 2019 | 330 | 2019 |
| On-the-fly active learning of interatomic potentials for large-scale atomistic simulations R Jinnouchi, K Miwa, F Karsai, G Kresse, R Asahi The Journal of Physical Chemistry Letters 11 (17), 6946-6955, 2020 | 129 | 2020 |
| Descriptors representing two-and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials R Jinnouchi, F Karsai, C Verdi, R Asahi, G Kresse The Journal of Chemical Physics 152 (23), 2020 | 100 | 2020 |
| Electron–phonon coupling in semiconductors within the GW approximation F Karsai, M Engel, E Flage-Larsen, G Kresse New Journal of Physics 20 (12), 123008, 2018 | 88 | 2018 |
| Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials C Verdi, F Karsai, P Liu, R Jinnouchi, G Kresse npj Computational Materials 7 (1), 156, 2021 | 81 | 2021 |
| center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches F Karsai, P Tiwald, R Laskowski, F Tran, D Koller, S Gräfe, J Burgdörfer, ... Physical Review B 89 (12), 125429, 2014 | 50 | 2014 |
| Making free-energy calculations routine: combining first principles with machine learning R Jinnouchi, F Karsai, G Kresse Physical Review B 101 (6), 060201, 2020 | 41 | 2020 |
| Effects of electron-phonon coupling on absorption spectrum: edge of hexagonal boron nitride F Karsai, M Humer, E Flage-Larsen, P Blaha, G Kresse Physical Review B 98 (23), 235205, 2018 | 39 | 2018 |
| phase transition of zirconium predicted by on-the-fly machine-learned force field P Liu, C Verdi, F Karsai, G Kresse Physical Review Materials 5 (5), 053804, 2021 | 32 | 2021 |
| On the importance of local orbitals using second energy derivatives for d and f electrons F Karsai, F Tran, P Blaha Computer Physics Communications 220, 230-238, 2017 | 30 | 2017 |
| Phase transitions of zirconia: Machine-learned force fields beyond density functional theory P Liu, C Verdi, F Karsai, G Kresse Physical Review B 105 (6), L060102, 2022 | 28 | 2022 |
| Combining machine learning and many-body calculations: coverage-dependent adsorption of CO on Rh (111) P Liu, J Wang, N Avargues, C Verdi, A Singraber, F Karsai, XQ Chen, ... Physical Review Letters 130 (7), 078001, 2023 | 22 | 2023 |
| Fully consistent finite-strain Landau theory for high-pressure phase transitions A Tröster, W Schranz, F Karsai, P Blaha Physical Review X 4 (3), 031010, 2014 | 20 | 2014 |
| Ab initio perspective on the Mollwo-Ivey relation for centers in alkali halides P Tiwald, F Karsai, R Laskowski, S Gräfe, P Blaha, J Burgdörfer, L Wirtz Physical Review B 92 (14), 144107, 2015 | 19 | 2015 |
| Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods F Tran, F Karsai, P Blaha Physical Review B 89 (15), 155106, 2014 | 14 | 2014 |
| First-principles hydration free energies of oxygenated species at water–platinum interfaces R Jinnouchi, F Karsai, C Verdi, G Kresse The Journal of Chemical Physics 154 (9), 2021 | 13 | 2021 |
| Proton transport in perfluorinated ionomer simulated by machine-learned interatomic potential R Jinnouchi, S Minami, F Karsai, C Verdi, G Kresse The Journal of Physical Chemistry Letters 14 (14), 3581-3588, 2023 | 7 | 2023 |
| Fluorite-type rare earth hydrides studied from first principles G Schöllhammer, F Karsai, P Herzig Properties of Fluorite Structure Materials, 1, 2013 | 5 | 2013 |
| First-principles investigations of the dihydrides of scandium, yttrium, lanthanum, and lutetium F Karsai na, 2011 | 3 | 2011 |
