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

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 ...

Funding sources: