Construction of the free energy landscape by the density functional theory

Details Construction of the free energy landscape by the density functional theory Construction of the free energy landscape by the density functional theory

2005-08-21

arxiv.org/abs/cond-mat/0508499v1

Physics

Condensed Matter

Statistical Mechanics

11 pages, 3 figures, submitted to J. Chem. Phys

Scientific paper

10.1143/JPSJ.75.054005

On the basis of the density functional theory, we give a clear definition of the free energy landscape. To show the usefulness of the definition, we construct the free energy landscape for rearrangement of atoms in an FCC crystal of hard spheres. In this description, the cooperatively rearranging region (CRR) is clealy related to the hard spheres involved in the saddle between two adjacent basins. A new concept of the simultaneously rearranging region (SRR) emerges naturally as spheres defined by the difference between two adjacent basins. We show that the SRR and the CRR can be determined explicitly from the free energylandscape.

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