Evaluating Hellmann-Feynman forces within non-local pseudopotentials
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F20%3A00534787" target="_blank" >RIV/68378271:_____/20:00534787 - isvavai.cz</a>
Alternative codes found
RIV/49777513:23640/20:43958650
Result on the web
<a href="https://doi.org/10.1016/j.cpc.2019.107034" target="_blank" >https://doi.org/10.1016/j.cpc.2019.107034</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cpc.2019.107034" target="_blank" >10.1016/j.cpc.2019.107034</a>
Alternative languages
Result language
angličtina
Original language name
Evaluating Hellmann-Feynman forces within non-local pseudopotentials
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computer Physics Communications
ISSN
0010-4655
e-ISSN
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Volume of the periodical
250
Issue of the periodical within the volume
May
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
1-10
UT code for WoS article
000528001100003
EID of the result in the Scopus database
2-s2.0-85076526855