Methods for electronic-structure calculations - an overview from a reduced-density-matrix point of view
Abstract
The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant expansion, -representability), and their determining equations (contracted Schr\"odinger equations) and we summarize recent extensions and generalizations of the traditional quantum chemical methods, of the density functional theory, and of the quasi-particle theory: from finite to extended systems (incremental method), from density to density matrix (density matrix functional theory), from weak to strong correlation (dynamical mean field theory), from homogeneous (Kimball-Overhauser approach) to inhomogeneous and finite systems. Measures of the correlation strength are discussed. The cumulant two-body reduced density matrix proves to be a key quantity. Its spectral resolution contains geminals, being possibly the solutions of an approximate effective two-body equation, and the idea is sketched of how its contraction sum rule can be used for a variational treatment.
Keywords
Cite
@article{arxiv.cond-mat/0312516,
title = {Methods for electronic-structure calculations - an overview from a reduced-density-matrix point of view},
author = {P. Ziesche and F. Tasnadi},
journal= {arXiv preprint arXiv:cond-mat/0312516},
year = {2007}
}
Comments
27 pages, conference contribution