A Nonlocal Correlation Energy Density Functional from a Coulomb Hole Model

Filatov, Michael; Thiel, Walter

doi:10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-#

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A Nonlocal Correlation Energy Density Functional from a Coulomb Hole Model

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Filatov, M., & Thiel, W. (1997). A Nonlocal Correlation Energy Density Functional from a Coulomb Hole Model. International Journal of Quantum Chemistry, 62(6), 603-616. doi:10.1002/(SICI)1097-461X(1997)62:6<603:AID-QUA4>3.0.CO;2-#.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-0399-B

Abstract

A nonlocal correlation energy density functional based on the approximation of a model Coulomb hole is presented. The functional is constructed to describe both the homogeneous electron gas and nonuniform systems. In the nonuniform case, the functional satisfies all uniform, as well as most nonuniform, coordinate-scaling constraints. The numerical results for the homogeneous electron gas and for atoms He through Ar compare favorably with those of other correlation functionals.