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Evaluating Hellmann-Feynman forces within non-local pseudopotentials
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SYSNO ASEP 0534787 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Evaluating Hellmann-Feynman forces within non-local pseudopotentials Author(s) Novák, Matyáš (FZU-D) ORCID
Vackář, Jiří (FZU-D) RID, ORCID
Cimrman, R. (CZ)Number of authors 3 Article number 107034 Source Title Computer Physics Communications. - : Elsevier - ISSN 0010-4655
Roč. 250, May (2020), s. 1-10Number of pages 10 s. Language eng - English Country NL - Netherlands Keywords ab-initio calculations ; electronic structure ; pseudopotential ; Hellman-Feynman forces Subject RIV BE - Theoretical Physics OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects GA17-12925S GA ČR - Czech Science Foundation (CSF) GA17-14840S GA ČR - Czech Science Foundation (CSF) Method of publishing Limited access Institutional support FZU-D - RVO:68378271 UT WOS 000528001100003 EID SCOPUS 85076526855 DOI 10.1016/j.cpc.2019.107034 Annotation A new approach for evaluating Hellmann–Feynman forces within a non-local potential is introduced. Particularly, the case of Hellmann–Feynman theorem applied within density functional theory in combination with nonlocal ab-initio pseudopotentials, discretized by the finite-element method, is discussed in detail. The validity of the new approach is verified using test calculations on simple molecules and the convergence properties (w.r.t. the DFT loop) are analyzed. A comparison to other previously published approaches to Hellmann–Feynman forces calculations is shown to document that the new approach mitigates, for l-dependent as well as for separable forms of nonlocal pseudopotentials, the efficiency and/or accuracy problems arising in the methods published so far. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2021 Electronic address https://doi.org/10.1016/j.cpc.2019.107034
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