Publications
Showing entries 21 - 40 out of 285
2022
Engel M, Miranda H, Chaput L, Togo A, Verdi C, Marsman M et al. Zero-point renormalization of the band gap of semiconductors and insulators using the projector augmented wave method. Physical Review B. 2022 Sept 1;106(9):094316. doi: 10.1103/PhysRevB.106.094316, 10.48550/arXiv.2205.04265
Liu P, Verdi C, Karsai F, Kresse G. Phase transitions of zirconia: Machine-learned force fields beyond density functional theory. Physical Review B. 2022 Feb 16;105(6):L060102. doi: 10.1103/PhysRevB.105.L060102
2021
de Wijs GA, Kresse G, Havenith RWA, Marsman M. Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current. Journal of Chemical Physics. 2021 Dec 21;155(23):234101. Epub 2021 Dec 15. doi: 10.1063/5.0069637
Turiansky ME, Alkauskas A, Engel M, Kresse G, Wickramaratne D, Shen JX et al. Nonrad: Computing nonradiative capture coefficients from first principles. Computer Physics Communications. 2021 Oct;267:108056. doi: 10.1016/j.cpc.2021.108056
Verdi C, Karsai F, Liu P, Jinnouchi R, Kresse G. Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials. npj Computational Materials. 2021 Sept 30;7(1):156. doi: 10.1038/s41524-021-00630-5
Varrassi L, Liu P, Ergönenc Yavas Z, Bokdam M, Kresse G, Franchini C. Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation. Physical Review Materials. 2021 Jul 9;5(7):074601. doi: 10.1103/PhysRevMaterials.5.074601
Dirnberger D, Kresse G, Franchini C, Reticcioli M. Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions. Journal of Physical Chemistry C. 2021 Jun 17;125(23):12921–12928. doi: 10.1021/acs.jpcc.1c02318
Liu P, Verdi C, Karsai F, Kresse G. α−β phase transition of zirconium predicted by on-the-fly machine-learned force field. Physical Review Materials. 2021 May 24;5(5):053804. doi: 10.1103/PhysRevMaterials.5.053804
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 Sept 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