2003/06/17 by Hiroshi Yasuhara, Yasuhara, Hiroshi, Masahiko Higuchi +3
Physics and Astronomy · #FOS: Physical sciences #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.cond-mat/0306429
16 pages, no figure
arxiv created 2003/06/17 · arxiv updated 2009/11/30
An exchange-correlation energy functional E\mathrm xc and the resultant exchange-correlation potential v\mathrm xc(\bf r) in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair correlation functions, gσσ'(\bf r, r') for electronic structure calculations of atoms, molecules, and solids. These orbital-dependent gσσ'(\bf r, r') fulfill the symmetric property, the Pauli principle and the sum rules. In the limit of uniform density gσσ'(\bf r, r') are reduced to the very accurate analogues of the electron liquid that are obtained from an interpolation between long- and short-range correlations involving the exchange corrections. The major contribution of v\mathrm xc(\bf r) is given in the form of the Coulomb interaction with the exchange-Coulomb hole around an electron. The present theory not only guarantees local charge neutrality, but also reproduces the exact asymptotic form of the exchange potential, v\mathrm x(\bf r) = - e2 / r for finite systems. The present method of dealing with correlations, if properly applied to finite systems, can give even the asymptotic form of the correlation potential v\mathrm c(\bf r) of order r-4 as well as the van der Waals potential of order r-6 for large r.