Model hamiltonians in density functional theory

The formalism of Kohn and Sham uses a specific (model) hamiltonian which highly simplifies the many-electron problem to that of noninteracting fermions. The theorem of Hohenberg and Kohn tells us that, for a given ground state density, this hamiltonian is unique. In principle, this density can be chosen as that of the real, interacting system. To obtain the energy, or other properties of the real system, approximations are needed. Working with non interacting fermions is an important simplification, but it may be easier to produce approximations with different choices of the model hamiltonian. The feature that the exact density is (ideally) reproduced can be kept in the newly defined fictitious systems. Using model hamiltonians having the same form as the physical one, that is, being built of one- and two-body operators, allows to approach the physical hamiltonian arbitrarily close, and thus a systematic reduction of the approximations.

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Additional Info

Field Value
Source High-Dimensional Partial Differential Equations in Science and Engineering
Author Gori-Giorgi, Paola, Toulouse, Julien, Savin, Andreas
Maintainer CCSD
Last Updated May 5, 2026, 13:44 (UTC)
Created May 5, 2026, 13:44 (UTC)
Identifier hal-00981803
Language en
Rights https://about.hal.science/hal-authorisation-v1/
contributor Laboratoire de chimie théorique (LCT) ; Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)
creator Gori-Giorgi, Paola
date 2007-06-20T00:00:00
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harvest_source_id 3374d638-d20b-4672-ba96-a23232d55657
harvest_source_title test moissonnage SELUNE
metadata_modified 2024-04-11T00:00:00
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