Freezing of soft spheres: A critical test for weighted-density-functional theories
作者： Brian B. Laird , D. M. Kroll
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摘要: We study the freezing properties of systems with inverse-power and Yukawa interactions (soft spheres), using recently developed weighted-density-functional theories. find that modified approximation (MWDA) Denton Ashcroft yields results for liquid to face-centered-cubic (fcc) structure transition represent a significant improvement over those earlier ``second-order'' density-functional theories; however, this theory, like ones, fails predict any body-centered-cubic (bcc) transition, even under conditions where computer simulations indicate should be equilibrium solid structure. In addition, we show both effective-liquid (MELA) Baus [J. Phys. Condens. Matter 2, 2111 (1990)] generalized Lutsko [Phys. Rev. Lett. 64, 761 (1990)], while giving excellent hard spheres, fail completely into either fcc or bcc phases soft potentials. also give an alternate derivation MWDA makes clearer its connection
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