Exposing minimal composition of Kohn-Sham theory and its extendability
- URL: http://arxiv.org/abs/2108.01232v3
- Date: Thu, 7 Sep 2023 06:22:34 GMT
- Title: Exposing minimal composition of Kohn-Sham theory and its extendability
- Authors: H. Nakada
- Abstract summary: The Kohn-Sham (KS) theory has provided a practical tool to implement calculations of ground-state energies and densities in many-electron systems.
There have been attempts to extend the KS theory so that it could describe other physical quantities, or it could be applied to other many-fermion systems.
By generalizing and reformulating the KS theory in terms of the 1-body density matrix, we expose the minimal composition of the theory that enables the reduction of the many-fermion problem to the s.p. equations.
- Score: 0.0
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: Reducing the many-fermion problem to a set of single-particle (s.p.)
equations, the Kohn-Sham (KS) theory has provided a practical tool to implement
\textit{ab initio} calculations of ground-state energies and densities in
many-electron systems. There have been attempts to extend the KS theory so that
it could describe other physical quantities, or it could be applied to other
many-fermion systems. By generalizing and reformulating the KS theory in terms
of the 1-body density matrix, we expose the minimal composition of the theory
that enables the reduction of the many-fermion problem to the s.p. equations.
Based on the reformulation, several basic issues are reconsidered. The $v$- and
$N$-representabilities for the KS theory are distinguished from those for the
Hohenberg-Kohn theorem. Criteria for the extendability of the KS theory are
addressed.
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