Ensemble Density-Functional Theory for Ab Initio Molecular Dynamics of Metals and Finite-Temperature Insulators

Nicola Marzari, David Vanderbilt, and M. C. Payne
Phys. Rev. Lett. 79, 1337 – Published 18 August 1997
PDFExport Citation

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 γ^ 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 [γ^,H^]=0 is always satisfied, guaranteeing a very efficient and robust variational minimization algorithm, that can also be extended to nonconventional entropic formulations.

  • Received 7 March 1997

DOI:https://doi.org/10.1103/PhysRevLett.79.1337

©1997 American Physical Society

Authors & Affiliations

Nicola Marzari1,2, David Vanderbilt1, and M. C. Payne2

  • 1Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08855-0849
  • 2Cavendish Laboratory (TCM), University of Cambridge, Madingley Road, Cambridge CB3 0HE, United Kingdom

References (Subscription Required)

Click to Expand
Issue

Vol. 79, Iss. 7 — 18 August 1997

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review Letters

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×