Thermodynamics of Na8 and Na20 clusters studied with ab initio electronic structure methods

Abstract

We study the thermodynamics of Na8 and Na20 clusters using multiple-histogram methods and an ab initio treatment of the valence electrons within density functional theory. We consider the influence of various electron kinetic-energy functionals and pseudopotentials on the canonical ionic specific heats. The results for all models we consider show… (More)

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