Phys. Rev. Lett. 79, 1337–1340 (1997)Ensemble Density-Functional Theory for Ab Initio Molecular Dynamics of Metals and Finite-Temperature InsulatorsReceived 7 March 1997; published in the issue dated 18 August 1997 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 γ̂ 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 [γ̂,Ĥ] = 0 is always satisfied, guaranteeing a very efficient and robust variational minimization algorithm, that can also be extended to nonconventional entropic formulations. © 1997 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.79.1337
DOI:
10.1103/PhysRevLett.79.1337
PACS:
71.15.Pd, 31.50.+w, 65.50.+m, 68.35.Ja
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