Title: Evaluating Hellmann-Feynman forces within non-local pseudopotentials
Authors: Novák, Matyáš
Vackář, Jiří
Cimrman, Robert
Citation: NOVÁK, M., VACKÁŘ, J., CIMRMAN, R. Evaluating Hellmann-Feynman forces within non-local pseudopotentials. Computer physics communications, 2020, roč. 250, č. MAY 2020. ISSN 0010-4655.
Issue Date: 2020
Publisher: Elsevier
Document type: článek
URI: 2-s2.0-85076526855
ISSN: 0010-4655
Keywords in different language: Hellmann–Feynman forces;Separable pseudopotentials;Density functional theory;Convergence Real-space;Finite element method
Abstract in different language: 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 -dependent as well as for separable forms of nonlocal pseudopotentials, the efficiency and/or accuracy problems arising in the methods published so far.
Rights: Plný text není přístupný.
© Elsevier
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Please use this identifier to cite or link to this item: http://hdl.handle.net/11025/37042

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