Publications
Showing entries 21 - 40 out of 293
2023
Taheridehkordi A, Schlipf M, Sukurma Z, Humer M, Grüneis A, Kresse G. Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids. Journal of Chemical Physics. 2023 Jul 28;159(4):044109. doi: 10.48550/arXiv.2304.14029, 10.1063/5.0156657
Jinnouchi R, Minami S, Karsai F, Verdi C, Kresse G. Proton Transport in Perfluorinated Ionomer Simulated by Machine-Learned Interatomic Potential. Journal of Physical Chemistry Letters. 2023 Apr 13;14(14):3581-3588. doi: 10.1021/acs.jpclett.3c00293
Ranalli L, Verdi C, Monacelli L, Kresse G, Calandra M, Franchini C. Temperature-Dependent Anharmonic Phonons in Quantum Paraelectric KTaO3 by First Principles and Machine-Learned Force Fields. Advanced Quantum Technologies. 2023 Apr;6(4):2200131. Epub 2023 Feb 22. doi: 10.1002/qute.202200131
Verdi C, Ranalli L, Franchini C, Kresse G. Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory. Physical Review Materials. 2023 Mar;7(3):L030801. doi: 10.48550/arXiv.2211.09616, 10.1103/PhysRevMaterials.7.L030801
Liu P, Wang J, Avargues N, Verdi C, Singraber A, Karsai F et al. Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111). Physical Review Letters. 2023 Feb 17;130(7):078001. doi: 10.1103/PhysRevLett.130.078001
2022
Humer M, Harding ME, Schlipf M, Taheridehkordi A, Sukurma Z, Klopper W et al. Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods. Journal of Chemical Physics. 2022 Nov 21;157(19):194113. doi: 10.1063/5.0124019
Unzog M, Tal A, Kresse G. X-ray absorption using the projector augmented-wave method and the Bethe-Salpeter equation. Physical Review B. 2022 Oct 18;106(15):155133. doi: 10.1103/PhysRevB.106.155133
Tröster A, Verdi C, Dellago C, Rychetsky I, Kresse G, Schranz W. Hard antiphase domain boundaries in strontium titanate unravelled using machine-learned force fields. Physical Review Materials. 2022 Sept 16;6(9):094408. doi: 10.1103/PhysRevMaterials.6.094408
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