Towards an optimal gradient-dependent energy functional of the PZ-SIC form

Procedia Computer Science

Volumn 51, Issue 1, 2015, Pages 1858-1864

  Jónsson, Elvar Örn ^a   Lehtola, Susi ^a,b   Jónsson, Hannes ^a,c  

^a AALTO UNIVERSITY   (Finland)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF ICELAND   (Iceland)

Author keywords

Density functional theory; Exchange correlation functional; Self interaction correction

Indexed keywords

ATOMIZATION; COMPUTATION THEORY; CONDENSED MATTER PHYSICS; FLUORINE; MOLECULES; QUANTUM CHEMISTRY;

ATOMIZATION ENERGIES; ENERGY FUNCTIONALS; EXCHANGE ENHANCEMENT; EXCHANGE-CORRELATION FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; QUANTUM CHEMISTRY CALCULATIONS; SELF-INTERACTION CORRECTIONS; SELF-INTERACTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 84939165016     PISSN: None     EISSN: 18770509     Source Type: Conference Proceeding    
DOI: 10.1016/j.procs.2015.05.417     Document Type: Conference Paper

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