Construction of New Electronic Density Functionals with Error Estimation Through Fitting

Authors
Vivian Petzold,
Thomas Bligaard,
Karsten W. Jacobsen
Year of publication
2012
Journal
Topics in Catalysis
Issue
5/6/14
Volume
55
Starting page
402
Ending page
417
DOI
10.1007/s11244-012-9801-7
Abstract We investigate the possibilities and limitations for the development of new electronic density functionals through large-scale fitting to databases of binding energies obtained experimentally or through high-quality calculations. We show that databases ...
Keywords
Density functional theory; Exchange-correlation functionals; Error estimation; Model transferability; Sloppy models; Chemisorption
Research Areas
Theoretical method development,
Bayesian error estimation functionals,
Electronic structure theory
Funding sources
SUNCAT
SUNCAT People
Thomas Bligaard