The benchmark of Gutzwiller density functional theory in hydrogen systems

✍ Scribed by Y. X. Yao; C. Z. Wang; K. M. Ho

• Book ID: 104577307
• Publisher: John Wiley and Sons
• Year: 2011
• Tongue: English
• Weight: 292 KB
• Volume: 112
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.23238

✦ Synopsis

Abstract

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