Construction of new electronic density functionals with error estimation through fitting

Topics in Catalysis

Volumn 55, Issue 5-6, 2012, Pages 402-417

  Petzold, V ^a   Bligaard, T ^a,b   Jacobsen, K W ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

Author keywords

Chemisorption; Density functional theory; Error estimation; Exchange correlation functionals; Model transferability; Sloppy models

Indexed keywords

ELECTRONIC DENSITY; EXCHANGE ENHANCEMENT; EXCHANGE-CORRELATION FUNCTIONALS; HIGH QUALITY; MOLECULAR ATOMIZATION ENERGIES;

BINDING ENERGY; CHEMISORPTION; ERROR ANALYSIS;

DENSITY FUNCTIONAL THEORY;

EID: 84866142434     PISSN: 10225528     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11244-012-9801-7     Document Type: Conference Paper

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