Model hamiltonians in density functional theory

Details Model hamiltonians in density functional theory Model hamiltonians in density functional theory

2006-05-07

arxiv.org/abs/cond-mat/0605174v2

in "High-dimensional Partial Differential Equations in Science and Engineering", CRM Proceedings and Lecture Notes 41, 117 (20

Physics

Condensed Matter

Materials Science

to appear as a contribution for "High-dimensional Partial Differential Equations in Science and Engineering", CRM series

Scientific paper

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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