Abstract
Based on gradient expansion approximations to an earlier proposed method [Chem. Phys. Lett. 175 (1990) 641; J. Mol. Struct. (Theochem) 287 (1993) 11] we presently report a new derivation of correlation functionals. Their application to atoms and molecules is discussed. A relation between the correlation energy and the expectation value of r2 is derived.
Original language | English (US) |
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Pages (from-to) | 197-202 |
Number of pages | 6 |
Journal | Journal of Molecular Structure: THEOCHEM |
Volume | 466 |
Issue number | 1-3 |
DOIs | |
State | Published - Jun 25 1999 |
Keywords
- Correlation energy functional
- Density functional theory
- Gradient expansion
ASJC Scopus subject areas
- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry