Density-functional theory of the electronic structure of molecules
Recent fundamental advances in the density-functional theory of electronic structure are summarized. Emphasis is given to four aspects of the subject: (a) tests of functionals, (b) new methods for determining accurate exchange-correlation functionals, (c) linear scaling methods, and (d) developments...
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| Published in | Annual review of physical chemistry Vol. 46; p. 701 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
United States
01.01.1995
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| Online Access | Get more information |
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| Summary: | Recent fundamental advances in the density-functional theory of electronic structure are summarized. Emphasis is given to four aspects of the subject: (a) tests of functionals, (b) new methods for determining accurate exchange-correlation functionals, (c) linear scaling methods, and (d) developments in the description of chemical reactivity. |
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| ISSN: | 0066-426X |
| DOI: | 10.1146/annurev.pc.46.100195.003413 |