The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems

Journal of Chemical Physics

Volumn 121, Issue 9, 2004, Pages 4068-4082

  Xu, Xin ^a,b   Goddard III, William A ^b  

^a XIAMEN UNIVERSITY   (China)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); HARTEE-FORK EXCHANGE (HF); MOLECULAR SYSTEMS; PERDEW-BURKE-ERNZERHOF (PBE);

DATA REDUCTION; DENSITY MEASUREMENT (SPECIFIC GRAVITY); ELECTRONIC STRUCTURE; HYDROGEN BONDS; IONIZATION; NUMERICAL ANALYSIS; OPTIMIZATION; PARAMETER ESTIMATION; QUANTUM THEORY; THERMAL VARIABLES MEASUREMENT;

MOLECULAR STRUCTURE;

EID: 4644286918     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1771632     Document Type: Article

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