The Benchmark of Gutzwiller Density Functional Theory in Hydrogen Systems
| Title | The Benchmark of Gutzwiller Density Functional Theory in Hydrogen Systems |
| Publication Type | Journal Article |
| Year of Publication | 2012 |
| Authors | Yao YX, Wang CZ, Ho KM |
| Journal Title | International Journal of Quantum Chemistry |
| Volume | 112 |
| Pages | 240-246 |
| Date Published | 01 |
| Type of Article | Article; Proceedings Paper |
| ISBN Number | 0020-7608 |
| Accession Number | WOS:000304405800027 |
| Keywords | approximations, CORRELATION-ENERGY, density functional theory, electronic structure, equal, EXCHANGE, ferromagnetism, first-principles, Gutzwiller approximation, static correlation, THERMOCHEMISTRY, transition-metals |
| 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. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112: 240-246, 2012 |
| URL | <Go to ISI>://WOS:000304405800027 |
| DOI | 10.1002/qua.23238 |
| Alternate Journal | Int. J. Quantum Chem. |
