Surface energies of simple metals from slabs: Comparison of exchange-correlation density functionals

International Journal of Quantum Chemistry

Volumn 101, Issue 6, 2005, Pages 645-650

  Fiolhais, Carlos ^a,b   Almeida, L M ^b,c  

^a UNIVERSITY OF COIMBRA   (Portugal)

^b UNIVERSITY OF COIMBRA   (Portugal)

^c UNIVERSITY OF AVEIRO   (Portugal)

Author keywords

Density functional theory; Gaussian type orbitals; Meta generalized gradient approximation; Simple metals; Slabs; Surface energies

Indexed keywords

APPROXIMATION THEORY; CORRELATION THEORY; INTERFACIAL ENERGY; MATHEMATICAL MODELS; MONTE CARLO METHODS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

GAUSSIAN-TYPE ORBITALS; LOCAL DENSITY APPROXIMATIONS (LDA); META GENERALIZED GRADIENT APPROXIMATION (MGGA); SIMPLE METALS; SLABS;

SHEET METAL;

EID: 13844298236     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20321     Document Type: Conference Paper

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