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000022133 084__ $$2WoS$$aPhysics, Fluids & Plasmas
000022133 084__ $$2WoS$$aPhysics, Mathematical
000022133 1001_ $$0P:(DE-Juel1)130713$$aHirschfeld, J. A.$$b0$$uFZJ
000022133 245__ $$aFinding stable minima using a nudged-elastic-band-based optimization scheme
000022133 260__ $$aCollege Park, Md.$$bAPS$$c2012
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000022133 500__ $$aThe DFT calculations have been performed on the super-computer JUROPA at the Julich Supercomputing Center with a grant from the FZ-Julich. The authors are very grateful to R. O. Jones for supporting this work with his expertise in helpful discussions.
000022133 520__ $$aOptimization 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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000022133 7001_ $$0P:(DE-Juel1)130810$$aLustfeld, H.$$b1$$uFZJ
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000022133 8567_ $$uhttp://dx.doi.org/10.1103/PhysRevE.85.056709
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