All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals

Authors

Keywords

Stress tensor, Strain derivatives, Density-functional theory, Hybrid functionals, Atom-centered basis functions

Journal

Volume 190, Issue -, Pages 33-50

Publisher

Elsevier BV

Online

2015-01-24

DOI

10.1016/j.cpc.2015.01.003

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