Density-matrix functional theory of strongly correlated fermions on lattice models and minimal-basis Hamiltonians

Autor:	Matthieu Saubanère, G. M. Pastor, W. Töws
Rok vydání:	2013
Předmět:	Density matrix Physics Theoretical physics Electronic correlation Hubbard model Lattice (order) Quantum mechanics Strongly correlated material Density functional theory Physical and Theoretical Chemistry Anderson impurity model Lattice model (physics)
Zdroj:	Theoretical Chemistry Accounts. 133
ISSN:	1432-2234 1432-881X
DOI:	10.1007/s00214-013-1422-0
Popis:	The fundamental concepts of density-functional theory have been recently applied to minimal-basis model Hamiltonians, in order to describe the physics of strong electron correlation on discrete lattices. The purpose of the present paper is to review current developments on lattice density-functional theory (LDFT) by taking the Anderson model and the Hubbard model as particularly relevant examples for the applications. In LDFT the basic variable is the single-particle density matrix γ ij with respect to the lattice sites or orbitals i and j. The fundamental unknown functional is the Coulomb-interaction energy W[γ], since the exact expression for the kinetic-energy functional T[γ] is available. Once the general formalism is presented, we derive explicit simple approximations to W[γ] and analyze the performance of LDFT by comparison with exact numerical calculations. Finally, some perspectives of future developments and applications are discussed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::fffd82370ca1920ec00db7df6e2ca554 https://doi.org/10.1007/s00214-013-1422-0 Zobrazit plný text záznamu Full text from SpringerLink