Georg Kresse | Scholar Profiles and Rankings

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NIH/NSF


Phase transitions of zirconia: Machine-learned force fields beyond density functional theory (journal article) Liu, Peitao \| Verdi, Carla \| Karsai, Ferenc \| Kresse, Georg Physical Review B, volume 105, issue 6 (2022). 10.1103/PhysRevB.105.L060102 Cited by (5) \| Cite \| Source
Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current (journal article) de Wijs, Gilles A. \| Kresse, Georg \| Havenith, Remco W. A. \| Marsman, Martijn The Journal of Chemical Physics, volume 155, issue 23 (2021). 10.1063/5.0069637 Cite \| Source
Nonrad: Computing nonradiative capture coefficients from first principles (journal article) Turiansky, Mark E. \| Alkauskas, Audrius \| Engel, Manuel \| Kresse, Georg \| Wickramaratne, Darshana \| Shen, Jimmy-Xuan \| Dreyer, Cyrus E. \| Van de Walle, Chris G. Computer Physics Communications, volume 267 (2021). 10.1016/j.cpc.2021.108056 Cited by (23) \| Cite \| Source
Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials (journal article) Verdi, Carla \| Karsai, Ferenc \| Liu, Peitao \| Jinnouchi, Ryosuke \| Kresse, Georg npj Computational Materials, volume 7, issue 1 (2021). 10.1038/s41524-021-00630-5 Cited by (13) \| Cite \| Source
Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation (journal article) Varrassi, Lorenzo \| Liu, Peitao \| Yavas, Zeynep Ergönenc \| Bokdam, Menno \| Kresse, Georg \| Franchini, Cesare Physical Review Materials, volume 5, issue 7 (2021). 10.1103/PhysRevMaterials.5.074601 Cited by (6) \| Cite \| Source
Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions (journal article) Dirnberger, David \| Kresse, Georg \| Franchini, Cesare \| Reticcioli, Michele The Journal of Physical Chemistry C, volume 125, issue 23, pages 12921-12928 (2021). 10.1021/acs.jpcc.1c02318 Cited by (5) \| Cite \| Source
phase transition of zirconium predicted by on-the-fly machine-learned force field (journal article) Liu, Peitao \| Verdi, Carla \| Karsai, Ferenc \| Kresse, Georg Physical Review Materials, volume 5, issue 5 (2021). 10.1103/PhysRevMaterials.5.053804 Cited by (8) \| Cite \| Source
Optimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation (journal article) Riemelmoser, Stefan \| Kaltak, Merzuk \| Kresse, Georg The Journal of Chemical Physics, volume 154, issue 15 (2021). 10.1063/5.0045400 Cited by (5) \| Cite \| Source
New insights into the 1D carbon chain through the RPA (journal article) Ramberger, Benjamin \| Kresse, Georg Physical Chemistry Chemical Physics, volume 23, issue 9, pages 5254-5260 (2021). 10.1039/D0CP06607A Cited by (2) \| Cite \| Source
First-principles hydration free energies of oxygenated species at water–platinum interfaces (journal article) Jinnouchi, Ryosuke \| Karsai, Ferenc \| Verdi, Carla \| Kresse, Georg The Journal of Chemical Physics, volume 154, issue 9 (2021). 10.1063/5.0036097 Cited by (4) \| Cite \| Source
Local embedding of coupled cluster theory into the random phase approximation using plane waves (journal article) Schäfer, Tobias \| Libisch, Florian \| Kresse, Georg \| Grüneis, Andreas The Journal of Chemical Physics, volume 154, issue 1 (2021). 10.1063/5.0036363 Cited by (14) \| Cite \| Source
On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations (journal article) Jinnouchi, Ryosuke \| Miwa, Kazutoshi \| Karsai, Ferenc \| Kresse, Georg \| Asahi, Ryoji The Journal of Physical Chemistry Letters, volume 11, issue 17, pages 6946-6955 (2020). 10.1021/acs.jpclett.0c01061 Cited by (49) \| Cite \| Source
Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals (journal article) Tal, Alexey \| Liu, Peitao \| Kresse, Georg \| Pasquarello, Alfredo Physical Review Research, volume 2, issue 3 (2020). 10.1103/PhysRevResearch.2.032019 Cited by (18) \| Cite \| Source
Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials (journal article) Jinnouchi, Ryosuke \| Karsai, Ferenc \| Verdi, Carla \| Asahi, Ryoji \| Kresse, Georg The Journal of Chemical Physics, volume 152, issue 23 (2020). 10.1063/5.0009491 Cited by (25) \| Cite \| Source
Electron-phonon interactions using the projector augmented-wave method and Wannier functions (journal article) Engel, Manuel \| Marsman, Martijn \| Franchini, Cesare \| Kresse, Georg Physical Review B, volume 101, issue 18 (2020). 10.1103/PhysRevB.101.184302 Cited by (4) \| Cite \| Source
Plane wave basis set correction methods for RPA correlation energies (journal article) Riemelmoser, Stefan \| Kaltak, Merzuk \| Kresse, Georg The Journal of Chemical Physics, volume 152, issue 13 (2020). 10.1063/5.0002246 Cited by (5) \| Cite \| Source
Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of and (journal article) Liu, Peitao \| He, Jiangang \| Kim, Bongjae \| Khmelevskyi, Sergii \| Toschi, Alessandro \| Kresse, Georg \| Franchini, Cesare Physical Review Materials, volume 4, issue 4 (2020). 10.1103/PhysRevMaterials.4.045001 Cited by (11) \| Cite \| Source
Optical Response of an Interacting Polaron Gas in Strongly Polar Crystals (journal article) Klimin, Serghei \| Tempere, Jacques \| Devreese, Jozef T. \| Franchini, Cesare \| Kresse, Georg Applied Sciences, volume 10, issue 6, pages 2059- (2020). 10.3390/app10062059 Cited by (5) \| Cite \| Source
Making free-energy calculations routine: Combining first principles with machine learning (journal article) Jinnouchi, Ryosuke \| Karsai, Ferenc \| Kresse, Georg Physical Review B, volume 101, issue 6 (2020). 10.1103/PhysRevB.101.060201 Cited by (20) \| Cite \| Source
Small Polarons in Transition Metal Oxides (book chapter) In Handbook of Materials Modeling Reticcioli, Michele \| Diebold, Ulrike \| Kresse, Georg \| Franchini, Cesare Springer International Publishing (2020) 10.1007/978-3-319-44680-6_52 Cited by (6) \| Cite \| Source