Finite Temperature DFT

CO Oxidation on Pt(111): An Ab Initio Density Functional Theory Study

Physical Review Letters, 80(16):3650
Ali Alavi, Peijun Hu, Thierry Deutsch, Pier L Silvestrelli, and Juerg Hutter (1998)

Abstract

CO oxidation on Pt(111) is studied with ab initio density functional theory. The low energy pathway and transition state for the reaction are identified. The key event is the breaking of an O-metal bond prior to the formation of a chemisorbed CO2 molecule. The pathway can be rationalized in terms of competition of the O and C atoms for bonding with the underlying surface, and the predominant energetic barrier is the strength of the O-metal bond.x

URL: http://dx.doi.org/10.1103/PhysRevLett.80.3650

Ab Initio Molecular Dynamics with Excited Electrons

Physical Review Letters, 73(19):2599.
Ali Alavi, Jorge Kohanoff, Michele Parrinello, and Daan Frenkel (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.

URL: http://dx.doi.org/10.1103/PhysRevLett.73.2599