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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
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 ...

Research Areas: 
Theoretical method development, Bayesian error estimation functionals, Electronic structure theory
Funding sources: 
SUNCAT