Ensemble density-functional theory for ab-initio molecular dynamics of metals and finite-temperature insulators
Abstract
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.
Keywords
Cite
@article{arxiv.cond-mat/9703081,
title = {Ensemble density-functional theory for ab-initio molecular dynamics of metals and finite-temperature insulators},
author = {Nicola Marzari and David Vanderbilt and M. C. Payne},
journal= {arXiv preprint arXiv:cond-mat/9703081},
year = {2009}
}
Comments
5 pages, two-column style with 2 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#nm_metal