Journal of Chemical Physics, Vol.100, No.10, 7836-7839, 1994
A Self-Consistent Determination of the Atomic and Electronic-Structure of a Model Liquid-Metal
Based on a Lennard-Jones two-body interatomic potential supplemented by a tight-binding description of the Valence electron band structure, we propose an iterative scheme for the self-consistent determination of the atomic and electronic structure of a model liquid metal. The procedure makes use of recent liquid-state theories of the electronic density of states, modern thermodynamically self-consistent integral equation theories of atomic structure, and ideas from tight-binding bond theory. Results are presented and discussed for several phase points of the model system.
Keywords:SPATIALLY DISORDERED SYSTEM;BINDING MOLECULAR-DYNAMICS;BAND-STRUCTURE;FREE-ENERGY;DENSITY;STATES;SIMULATION;EQUATION;FLUIDS