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pro vyhledávání: '"Hadad, Rebecca Efrat"'
This study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's algorithmic comp
Externí odkaz:
http://arxiv.org/abs/2401.11336
Autor:
Hadad, Rebecca Efrat, Baer, Roi
We develop a new scheme for determining molecular partial atomic charges (PACs) with external electrostatic potential (ESP) closely mimicking that of the molecule. The PACs are the "minimal corrections" to a reference-set of PACs necessary for reprod
Externí odkaz:
http://arxiv.org/abs/1702.06225
Autor:
Hadad RE; Fritz Haber Research Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel., Roy A; Institute of Physics, University of Rostock, 18051 Rostock, Germany., Rabani E; Department of Chemistry, University of California, Berkeley, California 94720, USA; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA; and The Raymond and Beverly Sackler Center of Computational Molecular and Materials Science, Tel Aviv University, Tel Aviv 69978, Israel., Redmer R; Institute of Physics, University of Rostock, 18051 Rostock, Germany., Baer R; Fritz Haber Research Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.
Publikováno v:
Physical review. E [Phys Rev E] 2024 Jun; Vol. 109 (6-2), pp. 065304.
