Evaluating Hellmann-Feynman forces within non-local pseudopotentials

0534787 - FZÚ 2021 RIV NL eng J - Článek v odborném periodiku
Novák, Matyáš - Vackář, Jiří - Cimrman, R.
Evaluating Hellmann-Feynman forces within non-local pseudopotentials.
Computer Physics Communications. Roč. 250, May (2020), s. 1-10, č. článku 107034. ISSN 0010-4655. E-ISSN 1879-2944
Grant CEP: GA ČR(CZ) GA17-12925S; GA ČR GA17-14840S
Institucionální podpora: RVO:68378271
Klíčová slova: ab-initio calculations * electronic structure * pseudopotential * Hellman-Feynman forces
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 4.390, rok: 2020
Způsob publikování: Omezený přístup
https://doi.org/10.1016/j.cpc.2019.107034

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.
Trvalý link: http://hdl.handle.net/11104/0312957