Title | Local correlation energies of two-electron atoms and model systems |
Publication Type | Journal Article |
Year of Publication | 1997 |
Authors | Huang CJ, Umrigar CJ |
Journal | Phys. Rev. A |
Volume | 56 |
Pagination | 290-296 |
Date Published | Jul |
ISSN | 1050-2947 |
Abstract | We present nearly local definitions of correlation energy density, and its potential and kinetic components, and evaluate them for several two-electron systems. This information should provide valuable guidance in constructing better correlation functionals than those in common use. In addition, we demonstrate that the quantum chemistry and the density-functional definitions of the correlation energy rapidly approach one another as the atomic number increases. |
DOI | 10.1103/PhysRevA.56.290 |
Investigating Quantum Monte Carlo, Electronic Structure Theory