Global minimum determination of the Born-Oppenheimer surface within density functional theory

Details Global minimum determination of the Born-Oppenheimer surface within density functional theory Global minimum determination of the Born-Oppenheimer surface within density functional theory

2005-05-11

arxiv.org/abs/cond-mat/0505286v2

Physics

Condensed Matter

Other Condensed Matter

4 pages, 3 figures, minor changes, more structures are presented now

Scientific paper

10.1103/PhysRevLett.95.055501

We present a novel method, which we call dual minima hopping method (DMHM), that allows us to find the global minimum of the potential energy surface (PES) within density functional theory for systems where a fast but less accurate calculation of the PES is possible. This method can rapidly find the ground state configuration of clusters and other complex systems with present day computer power by performing a systematic search. We apply the new method to silicon clusters. Even though these systems have already been extensively studied by other methods, we find new configurations that are lower in energy than the previously found.

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