Finite-temperature evaluation of the Fermi density operator

Details Finite-temperature evaluation of the Fermi density operator Finite-temperature evaluation of the Fermi density operator

1997-05-09

arxiv.org/abs/physics/9705009v1

Physics

Computational Physics

6 pages, 4 Postscript figures, submitted to J. Comp. Phys

Scientific paper

10.1006/jcph.1997.5871

A rational expansion of the Fermi density operator is proposed. This approach allows to calculate efficiently physical properties of fermionic systems at finite temperatures without solving an eigenvalue problem. Using N evaluations of the Green's function, the Fermi density operator can be approximated, subject to a given precision, in the energy interval from -A to infinity with A proportional to N. The presented method may become especially useful for electronic structure calculations involving the calculation of charge densities.

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