Finding stable minima using a nudged-elastic-band-based optimization scheme

Hirschfeld, J. A.; Lustfeld, H.

doi:10.1103/PhysRevE.85.056709

Journal Article

PreJuSER-22133

Finding stable minima using a nudged-elastic-band-based optimization scheme

Hirschfeld, J. A.FZJ* ; Lustfeld, H.FZJ*

2012
APS College Park, Md.

Physical review / E 85(5), 056709 (2012) [10.1103/PhysRevE.85.056709]

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Please use a persistent id in citations: http://hdl.handle.net/2128/9265 doi:10.1103/PhysRevE.85.056709

Abstract: Optimization is essential in many scientific and economical areas, but it is often too complex to be tackled by simple straightforward calculations or by trial and error. Two well-known methods to find low-lying minima in such complex systems are simulated annealing and the genetic algorithm. In these methods artificial fluctuations control the probability of the system to overcome a local minimum having a certain depth. Here we present a complementary scheme that is based on the nudged-elastic-band method ordinarily used to find saddle points and we apply the scheme to find the most stable isomers of the phosphorus P-4, P-8 molecules and the corresponding molecules of As-n, Sb-n, and Bi-n (n = 4,8) in the framework of the density functional theory. In the case of n = 8 we have found stable and metastable configurations, some of which are new and have similar energies. As a by-product we obtained an upper bound for the energy barriers between these configurations.

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Note: The DFT calculations have been performed on the super-computer JUROPA at the Julich Supercomputing Center with a grant from the FZ-Julich. The authors are very grateful to R. O. Jones for supporting this work with his expertise in helpful discussions.

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