Zobrazeno 1 - 10
of 230
pro vyhledávání: '"Trepte, K."'
Autor:
Jackson, K. A., Peralta, J. E., Joshi, R. P., Withanage, K. P., Trepte, K., Sharkas, K., Johnson, A. I.
The Fermi-L\"owdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the problem of optimizing the Fermi-orbitals in order to minimize the DFT-
Externí odkaz:
http://arxiv.org/abs/1910.10677
Autor:
Schwalbe S; Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany.; Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328 Dresden, Germany., Schulze WT; Institute for Physical Chemistry, Friedrich Schiller University, D-07743 Jena, Germany., Trepte K; Taiwan Semiconductor Manufacturing Company North America, San Jose, California 95134, United States., Lehtola S; Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 Helsinki, Finland.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2024 Aug 27; Vol. 20 (16), pp. 7144-7154. Date of Electronic Publication: 2024 Aug 14.
Publikováno v:
Journal of Geophysical Research: Atmospheres. 103:25461-25461
Autor:
Schulze WT; Institute for Physical Chemistry, Friedrich Schiller University, Jena 07743, Germany., Schwalbe S; Institute of Theoretical Physics, TU Bergakademie Freiberg, Freiberg 09599, Germany.; Center for Advanced Systems Understanding (CASUS), Görlitz 02826, Germany.; Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Dresden 01328, Germany., Trepte K; Taiwan Semiconductor Manufacturing Company North America, San Jose, California 95134., Croy A; Institute for Physical Chemistry, Friedrich Schiller University, Jena 07743, Germany., Kortus J; Institute of Theoretical Physics, TU Bergakademie Freiberg, Freiberg 09599, Germany., Gräfe S; Institute for Physical Chemistry, Friedrich Schiller University, Jena 07743, Germany.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2023 Apr 28; Vol. 158 (16).
Autor:
Schwalbe S; Institute of Theoretical Physics, TU Bergakademie Freiberg, D-09599 Freiberg, Germany., Trepte K; Taiwan Semiconductor Manufacturing Company North America, San Jose, California 95134, USA., Lehtola S; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2022 Nov 07; Vol. 157 (17), pp. 174113.
Autor:
Trepte K; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California, USA., Voss J; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California, USA.
Publikováno v:
Journal of computational chemistry [J Comput Chem] 2022 Jun 15; Vol. 43 (16), pp. 1104-1112. Date of Electronic Publication: 2022 Apr 27.
Autor:
Trepte K; SUNCAT Center for Interface Science and Catalysis, Stanford University, Menlo Park, California 94025, USA., Schwalbe S; Institute of Theoretical Physics, TU Bergakademie Freiberg, D-09599 Freiberg, Germany., Liebing S; Joint Institute for Nuclear Research Dubna, Bogoliubov Laboratory of Theoretical Physics, 141980 Dubna, Russia., Schulze WT; Institute of Theoretical Physics, TU Bergakademie Freiberg, D-09599 Freiberg, Germany., Kortus J; Institute of Theoretical Physics, TU Bergakademie Freiberg, D-09599 Freiberg, Germany., Myneni H; Science Institute and Faculty of Physical Sciences, VR-III, University of Iceland, 107 Reykjavík, Iceland., Ivanov AV; Science Institute and Faculty of Physical Sciences, VR-III, University of Iceland, 107 Reykjavík, Iceland., Lehtola S; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2021 Dec 14; Vol. 155 (22), pp. 224109.
Autor:
Brown K; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California, USA.; Department of Chemical Engineering, Stanford University, Stanford, California, USA., Maimaiti Y; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California, USA.; Department of Chemical Engineering, Stanford University, Stanford, California, USA., Trepte K; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California, USA., Bligaard T; Department of Energy Conversion and Storage, Technical University of Denmark, Kongens Lyngby, Denmark., Voss J; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California, USA.
Publikováno v:
Journal of computational chemistry [J Comput Chem] 2021 Oct 30; Vol. 42 (28), pp. 2004-2013. Date of Electronic Publication: 2021 Aug 18.
Autor:
Trepte K; Stanford University, SUNCAT Center for Interface Science and Catalysis, Menlo Park, California, USA., Schwalbe S; Institute of Theoretical Physics, TU Bergakademie Freiberg, Freiberg, Germany.
Publikováno v:
Journal of computational chemistry [J Comput Chem] 2021 Apr 05; Vol. 42 (9), pp. 630-643. Date of Electronic Publication: 2021 Jan 28.
Autor:
Li L; Department of Chemical and Petroleum Engineering University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States., Trepte K; Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48859, United States., Jackson KA; Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, Michigan 48859, United States., Johnson JK; Department of Chemical and Petroleum Engineering University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.
Publikováno v:
The journal of physical chemistry. A [J Phys Chem A] 2020 Oct 08; Vol. 124 (40), pp. 8223-8234. Date of Electronic Publication: 2020 Sep 29.