Condensed Matter, abstract
cond-mat/9703081

From: David Vanderbilt <dhv@physics.rutgers.edu>
Date: Sat, 8 Mar 1997 14:16:20 -0500   (22kb)

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

Authors: Nicola Marzari (Department of Physics and Astronomy, Rutgers University, and Cavendish Laboratory, University of Cambridge, England), David Vanderbilt (Department of Physics and Astronomy, Rutgers University), M. C. Payne (Cavendish Laboratory, University of Cambridge, England)
Comments: 5 pages, two-column style with 2 postscript figures embedded. Uses REVTEX and epsf macros. Also available at this http URL
Subj-class: Materials Science

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.

Paper: Source (22kb) , PostScript , or More Options