Ensemble density-functional theory for ab-initio molecular dynamics of metals and finite-temperature insulators

Details Ensemble density-functional theory for ab-initio molecular dynamics of metals and finite-temperature insulators Ensemble density-functional theory for ab-initio molecular dynamics of metals and finite-temperature insulators

1997-03-08

arxiv.org/abs/cond-mat/9703081v1

Physics

Condensed Matter

Materials Science

5 pages, two-column style with 2 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.phys

Scientific paper

10.1103/PhysRevLett.79.1337

A new method is presented for performing first-principles molecular-dynamics simulations of systems with variable occupancies. We adopt a matrix representation for the one-particle statistical operator Gamma, to introduce a ``projected'' free energy functional G that depends on the Kohn-Sham orbitals only and that is invariant under their unitary transformations. The Liouville equation [ Gamma , H ] = 0 is always satisfied, guaranteeing a very efficient and stable variational minimization algorithm that can be extended to non-conventional entropic formulations or fictitious thermal distributions.

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