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 postprint article postprint |
URI: | 2-s2.0-85076526855 http://hdl.handle.net/11025/37042 |
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 |
Appears in Collections: | Články / Articles Postprinty / Postprints OBD |
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Novak_Vackar_Cimrman_Evaluating Hellmann_full.pdf | 578,66 kB | Adobe PDF | View/Open Request a copy | |
Novak_Vackar_Cimrman_Evaluating Hellmann.pdf | 570,92 kB | Adobe PDF | View/Open |
Please use this identifier to cite or link to this item:
http://hdl.handle.net/11025/37042
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