Publications

2020


Liu P, He J, Kim B, Khmelevskyi S, Toschi A, Kresse G et al. Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3. Physical Review Materials. 2020 Apr 15;4(4):045001. doi: 10.1103/PhysRevMaterials.4.045001

Riemelmoser S, Kaltak M, Kresse G. Plane wave basis set correction methods for RPA correlation energies. Journal of Chemical Physics. 2020 Apr 7;152(13):134103. doi: 10.1063/5.0002246

Klimin S, Tempere J, Devreese JT, Franchini C, Kresse G. Optical Response of an Interacting Polaron Gas in Strongly Polar Crystals. Applied Sciences. 2020 Mar;10(6):2059. doi: 10.3390/app10062059

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

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

2019


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

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

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

2018


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