MBEEF: An accurate semi-local Bayesian error estimation density functional

Journal of Chemical Physics

Volumn 140, Issue 14, 2014, Pages

  Wellendorff, Jess ^a,b   Lundgaard, Keld T ^a,c   Jacobsen, Karsten W ^c   Bligaard, Thomas ^a,b  

^a SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^b Stanford University   (United States)

^c TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; MATERIALS PROPERTIES; VAN DER WAALS FORCES;

ADSORPTION AND REACTIONS; BAYESIAN ERROR ESTIMATION; DENSITY FUNCTIONALS; EXCHANGE-CORRELATION FUNCTIONALS; EXCHANGE-CORRELATIONS; INTRINSIC FEATURES; META-GENERALIZED GRADIENT APPROXIMATIONS; SYSTEMATIC ANALYSIS;

RELIABILITY ANALYSIS;

EID: 84898944962     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4870397     Document Type: Article

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