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Novák, Matyáš , Vackář, Jiří , Cimrman, Robert
Evaluating Hellmann-Feynman forces within non-local pseudopotentials

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 de...

Collection's Items (Sorted by Submit Date in Descending order): 1 to 1 of 1