Condensed Matter Physics Seminar
Simulation of Liquid Metals M.J.Stott Dept.of Physics, Queen's University Time  
Wed. February 11, 2004 10:30 AM Stirling 501 

Abstract  
Realistic simulation of liquids required large samples to minimize the effects of periodic boundary
conditions, and long molecular dynamics runs if the dynamics is to be sampled realistically. If
rigid pair potentials are used for the interaction between the atoms large samples and long runs are
possible, but for liquid metals and alloys rearrangements of the electrons as the ions move is
important and the interactions cannot be described by rigid pair potentials. The remedy is to
calculate the electronic structure and energy for every new arrangement of the ions. Density
functional theory in the form of the KohnSham approach provides an way of doing this but the
calculations are very lengthy and treatment of 50100 atoms for a few picosec is all that is
possible at present. The socalled orbitalfree DFT approach based on pseudopotentials for
describing the electronion interactions and an approximate electron kinetic energy functional is an
order of magnitude more efficient and scales linearly with system size. I'll describe work done last
year with David Gonzalez using this method to investigate structural and dynamical properties of
some liquid metals and alloys, and microscopic properties of their surfaces. 

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