<i>Ab Initio</i> Molecular Dynamics with Excited Electrons

Ali Alavi; Jorge Kohanoff; Michele Parrinello; Daan Frenkel

doi:10.1103/PhysRevLett.73.2599

Ab Initio Molecular Dynamics with Excited Electrons

Ali Alavi, Jorge Kohanoff, Michele Parrinello, and Daan Frenkel

Phys. Rev. Lett. 73, 2599 – Published 7 November 1994

Abstract

A method to do ab initio molecular dynamics suitable for metallic and electronically hot systems is described. It is based on a density functional which is costationary with the finite-temperature functional of Mermin, with state being included with possibly fractional occupation numbers. Optimization with respect to density only, rather than states and occupation numbers, is necessary. As an illustration, the method is used to calculate structure and dynamics in dense hot hydrogen.

Received 24 February 1994

DOI:https://doi.org/10.1103/PhysRevLett.73.2599

Authors & Affiliations

Ali Alavi¹, Jorge Kohanoff², Michele Parrinello^3,*, and Daan Frenkel⁴

¹Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, England and Trinity College, Cambridge CB2 1TQ, England
²Laboratoire de Physique (U.R.A. 1325 du CNRS), Ecole Normale Supérieure de Lyon, 46, Allée d'Italie, F-69364 Lyon Cedex 07, France and IBM Research Division, Zurich Research Laboratory, CH-8803 Rüschlikon, Switzerland
³IBM Research Division, Zurich Research Laboratory, CH-8803 Rüschlikon, Switzerland
⁴FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands