Publications
Showing entries 21 - 40 out of 277
2021
Riemelmoser S, Kaltak M, Kresse G. Optimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation. Journal of Chemical Physics. 2021 Apr 21;154(15):154103. Epub 2021 Apr 16. doi: 10.1063/5.0045400
Jinnouchi R, Karsai F, Verdi C, Kresse G. First-principles hydration free energies of oxygenated species at water-platinum interfaces. Journal of Chemical Physics. 2021 Mar 7;154(9):094107. doi: 10.1063/5.0036097
Ramberger B, Kresse G. New insights into the 1D carbon chain through the RPA. Physical Chemistry Chemical Physics. 2021 Mar 7;23(9):5254-5260. doi: 10.1039/d0cp06607a
Schäfer T, Libisch F, Kresse G, Grüneis A. Local embedding of coupled cluster theory into the random phase approximation using plane waves. Journal of Chemical Physics. 2021 Jan 6;154(1):011101. doi: 10.1063/5.0036363
2020
Jinnouchi R, Miwa K, Karsai F, Kresse G, Asahi R. On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations. Journal of Physical Chemistry Letters. 2020 Sep 3;11(17):6946-6955. doi: 10.1021/acs.jpclett.0c01061
Tal A, Liu P, Kresse G, Pasquarello A. Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals. Physical Review Research. 2020 Jul 20;2(3):032019. doi: 10.1103/PhysRevResearch.2.032019
Jinnouchi R, Karsai F, Verdi C, Asahi R, Kresse G. Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials. Journal of Chemical Physics. 2020 Jun 21;152(23):234102. doi: 10.1063/5.0009491
Kaltak M, Kresse G. Minimax isometry method: A compressive sensing approach for Matsubara summation in many-body perturbation theory. Physical Review B. 2020 May 26;101(20):205145. doi: 10.1103/PhysRevB.101.205145
Engel M, Marsman M, Franchini C, Kresse G. Electron-phonon interactions using the projector augmented-wave method and Wannier functions. Physical Review B. 2020 May 1;101(18):184302. doi: 10.1103/PhysRevB.101.184302
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
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
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
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 Sep 1;32(9):2739-2744. doi: 10.1007/s10948-019-5029-0