Finite-Temperature Evaluation of the Fermi Density Operator
Copyright policy )Finite-Temperature Evaluation of the Fermi Density Operator
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.
6 pages, 4 Postscript figures, submitted to J. Comp. Phys
convergence, Condensed Matter (cond-mat), FOS: Physical sciences, Eigenvalues, estimation of eigenvalues, upper and lower bounds of ordinary differential operators, Condensed Matter, fractional approximation, Computational Physics (physics.comp-ph), rational expansion, Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics, eigenvalue problem, Fermi density operator, large scale calculations, Numerical solution of eigenvalue problems involving ordinary differential equations, Physics - Computational Physics
convergence, Condensed Matter (cond-mat), FOS: Physical sciences, Eigenvalues, estimation of eigenvalues, upper and lower bounds of ordinary differential operators, Condensed Matter, fractional approximation, Computational Physics (physics.comp-ph), rational expansion, Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics, eigenvalue problem, Fermi density operator, large scale calculations, Numerical solution of eigenvalue problems involving ordinary differential equations, Physics - Computational Physics
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