Pair density functional theory by means of the correlated wave function

Details Pair density functional theory by means of the correlated wave function Pair density functional theory by means of the correlated wave function

2006-10-26

arxiv.org/abs/cond-mat/0610725v1

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

We present a density functional scheme for calculating the pair density (PD) by means of the correlated wave function. This scheme is free from both of problems related to PD functional theory, i.e., (a) the need to constrain the variational principle to $N$-representable PDs and (b) the development of a kinetic energy functional. By using the correlated wave function, the searching region for the ground-state PD is substantially extended as compared with our previous theory[Physica B \textbf{372} (2007), in press]. The variational principle results in the simultaneous equations that yield the best PD beyond the previous theory, not to mention the Hartree-Fock approximation.

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