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Coupling-constant expression and exact relations for the kinetic-energy functional in pair-density-functional theory
Higuchi, Katsuhiko
Higuchi, Masahiko
Copyright© 2012 The American Physical Society
We derive the coupling-constant expression for the kinetic energy (KE) functional of the pair-density-functional theory. Such the expression can be effectively used in developing the approximate KE functional. Indeed, on the basis of this expression, we present an approximate form of the KE functional by means of the perturbation theory. Furthermore, as the first step of an alternative way of obtaining the approximate KE functional, we derive several relations and bounds for the KE functional by investigating how the KE functional changes with the nonuniform scaling, rotation, and translation of electron coordinates. Such relations and bounds can be utilized as restrictive conditions on the approximate form. Thus, the coupling-constant expression, relations and bounds obtained here provide useful tools for devising various types of the approximate KE functional that is indispensable for advancing the pair-density-functional theory.
Article
PHYSICAL REVIEW A. 85(6):062508 (2012)
AMER PHYSICAL SOC
2012-06-11
eng
journal article
VoR
http://hdl.handle.net/10091/16958
https://soar-ir.repo.nii.ac.jp/records/11796
https://doi.org/10.1103/PhysRevA.85.062508
10.1103/PhysRevA.85.062508
1050-2947
AA10764867
PHYSICAL REVIEW A
85
6
62508
https://soar-ir.repo.nii.ac.jp/record/11796/files/PhysRevA.85.062508.pdf
application/pdf
251.5 kB
2015-09-28