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

Computer Physics Communications

Volumn 190, Issue , 2015, Pages 33-50

  Knuth, Franz ^a   Carbogno, Christian ^a   Atalla, Viktor ^a   Blum, Volker ^a,b   Scheffler, Matthias ^a  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^b Duke University   (United States)

Author keywords

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

Indexed keywords

ATOMS; TENSORS;

BASIS FUNCTIONS; DENSITY FUNCTIONAL FORMALISM; EXACT EXCHANGE; HYBRID FUNCTIONALS; KOHN SHAMS; LOCAL APPROXIMATION; STRESS TENSORS; TOTAL ENERGY;

DENSITY FUNCTIONAL THEORY;

EID: 84924533457     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2015.01.003     Document Type: Article

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