Premium
The benchmark of Gutzwiller density functional theory in hydrogen systems
Author(s) -
Yao Y. X.,
Wang C. Z.,
Ho K. M.
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23238
Subject(s) - density functional theory , benchmark (surveying) , transferability , hybrid functional , orbital free density functional theory , hydrogen molecule , statistical physics , quantum , electronic correlation , hydrogen , physics , quantum mechanics , molecule , chemistry , computational chemistry , computer science , machine learning , geodesy , logit , geography
We propose an approximate form of the exchange‐correlation energy functional for the Gutzwiller density functional theory. It satisfies certain physical constraints in both weak and strong electron correlation limits. We benchmark the Gutzwiller density functional approximation in the hydrogen systems, where the static correlation error is shown to be negligible. The good transferability is demonstrated by applications to the hydrogen molecule and some crystal structures. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012