Publications

Jinnouchi R, Karsai F, Kresse G. Making free-energy calculations routine: Combining first principles with machine learning. Physical Review B. 2020 Feb 18;101(6):060201. doi: 10.1103/PhysRevB.101.060201

Liu P, Franchini C, Marsman M, Kresse G. Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO. Journal of Physics: Condensed Matter. 2020 Jan 1;32(1):015502. 015502. Epub 2019 Oct 11. doi: 10.1088/1361-648X/ab4150

Reticcioli M, Diebold U, Kresse G , Franchini C. Small Polarons in Transition Metal Oxides. In Handbook of Materials Modeling: Applications: Current and Emerging Materials, Second Edition. Springer International Publishing AG . 2020. p. 1035-1073 doi: 10.1007/978-3-319-44680-6_52

Göltl F, Conrad S, Wolf P, Müller P, Love AM, Burt SP et al. UV–Vis and Photoluminescence Spectroscopy to Understand the Coordination of Cu Cations in the Zeolite SSZ-13. Chemistry of Materials. 2019 Dec 10;31(23):9582-9592. Epub 2019 Nov. doi: 10.1021/acs.chemmater.9b01439

Mewes JM, Smits OR, Kresse G, Schwerdtfeger P. Copernicium: A Relativistic Noble Liquid. Angewandte Chemie - International Edition. 2019 Dec 9;58(50):17964-17968. doi: 10.1002/anie.201906966

Ramberger B, Sukurma Z, Schäfer T, Kresse G. RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods. Journal of Chemical Physics. 2019 Dec;151(21):214106. 214106. doi: 10.1063/1.5128415

Jia F, Kresse G , Franchini C, Liu P, Wang J, Stroppa A et al. Cubic and tetragonal perovskites from the random phase approximation. Physical Review Materials. 2019 Oct 2;3(10):103801. doi: 10.1103/PhysRevMaterials.3.103801

Klimin SN, Tempere J, Devreese JT, He J, Franchini C , Kresse G. Superconductivity in SrTiO₃: Dielectric Function Method for Non-Parabolic Bands. Journal of Superconductivity and Novel Magnetism. 2019 Sept 1;32(9):2739-2744. doi: 10.1007/s10948-019-5029-0

Jinnouchi R, Karsai F, Kresse G. On-the-fly machine learning force field generation: Application to melting points. Physical Review B. 2019 Jul 17;100(1):014105. doi: 10.1103/PhysRevB.100.014105

Jinnouchi R, Lahnsteiner J, Karsai F, Kresse G, Bokdam M. Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference. Physical Review Letters. 2019 Jun 7;122(22):225701. doi: 10.1103/PhysRevLett.122.225701

Rang M, Kresse G. First-principles study of the melting temperature of MgO. Physical Review B. 2019 May 10;99(18):184103. doi: 10.1103/PhysRevB.99.184103

Hummel F, Grüneis A, Kresse G, Ziesche P. Screened Exchange Corrections to the Random Phase Approximation from Many-Body Perturbation Theory. Journal of Chemical Theory and Computation. 2019 May;15(5):3223-3236. doi: 10.1021/acs.jctc.8b01247

Brandenburg JG, Zen A, Fitzner M, Ramberger B, Kresse G, Tsatsoulis T et al. Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods. The Journal of Physical Chemistry Letters. 2019 Feb 7;10(3):358-368. doi: 10.1021/acs.jpclett.8b03679

Reticcioli M, Diebold U, Kresse G , Franchini C. Small Polarons in Transition Metal Oxides. In Handbook of Materials Modeling. Springer. 2019 Epub 2018 Dec 26. doi: 10.1007/978-3-319-50257-1_52-1

Karsai F, Humer M, Espen FL, Peter B, Kresse G. Effects of electron-phonon coupling on absorption spectrum: K edge of hexagonal boron nitride. Physical Review B. 2018 Dec 26;98(23):235205. doi: 10.1103/PhysRevB.98.235205

Karsai F, Engel M, Kresse G, Flage-Larsen E. Electron-phonon coupling in semiconductors within the GW approximation. New Journal of Physics. 2018 Dec 14;20(12):123008. doi: 10.1088/1367-2630/aaf53f

Schüler M, Peil OE, Kraberger GJ, Pordzik R, Marsman M, Kresse G et al. Charge self-consistent many-body corrections using optimized projected localized orbitals. Journal of Physics: Condensed Matter. 2018 Nov 28;30(47):475901. doi: 10.1088/1361-648X/aae80a

Wieme J, Lejaeghere K, Kresse G, Van Speybroeck V. Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks. Nature Communications. 2018 Nov 21;9(1):4899. doi: 10.1038/s41467-018-07298-4

Dorner F, Sukurma Z, Dellago C , Kresse G. Melting Si: Beyond Density Functional Theory. Physical Review Letters. 2018 Nov 6;121(19):195701. doi: 10.1103/PhysRevLett.121.195701

Grumet M, Liu P, Kaltak M, Klimes J, Kresse G. Beyond the quasiparticle approximation: Fully self-consistent GW calculations. Physical Review B. 2018 Oct 29;98(15):155143. doi: 10.1103/PhysRevB.98.155143