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Evaluating Hellmann-Feynman forces within non-local pseudopotentials
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DOI：10.1016/j.cpc.2019.107034.png)
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Abstract
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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. (C) 2019 Elsevier B.V. All rights reserved.
Keywords:
Hellmann-Feynman forces
Separable pseudopotentials
Density functional theory
Convergence
Real-space
Finite element method
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