Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation

Physical Review B

Volumn 94, Issue 3, 2016, Pages

  Atalla, Viktor ^a,e   Zhang, Igor Ying ^a   Hofmann, Oliver T ^a,b   Ren, Xinguo ^a,c   Rinke, Patrick ^a,d   Scheffler, Matthias ^a  

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

^b GRAZ UNIVERSITY OF TECHNOLOGY   (Austria)

^c UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^d AALTO UNIVERSITY   (Finland)

^e Qudosoft   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION ALGORITHMS; ATOMIZATION; CHARGE TRANSFER; ELECTRON AFFINITY; IONIZATION POTENTIAL; MOLECULAR ORBITALS; PIECEWISE LINEAR TECHNIQUES; VAN DER WAALS FORCES;

EXCHANGE-CORRELATION FUNCTIONALS; HIGHEST OCCUPIED MOLECULAR ORBITAL; INTERACTION ENERGIES; LOWEST UNOCCUPIED MOLECULAR ORBITAL; PERDEW-BURKE-ERNZERHOF; RANDOM PHASE APPROXIMATIONS; TETRACYANOQUINODIMETHANE; VAN DER WAALS CORRECTION;

DENSITY FUNCTIONAL THEORY;

EID: 84980383569     PISSN: 24699950     EISSN: 24699969     Source Type: Journal    
DOI: 10.1103/PhysRevB.94.035140     Document Type: Article

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