The Benchmark of Gutzwiller Density Functional Theory in Hydrogen Systems
Journal Article
·
· International Journal of Quantum Chemistry
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
- Research Organization:
- Ames Lab., Ames, IA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC02-07CH11358
- OSTI ID:
- 1045770
- Report Number(s):
- IS-J 7694
- Journal Information:
- International Journal of Quantum Chemistry, Vol. 112, Issue 1
- Country of Publication:
- United States
- Language:
- English
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