%0 Journal Article
%A Hirschfeld, J. A.
%A Lustfeld, H.
%T Finding stable minima using a nudged-elastic-band-based optimization scheme
%J Physical review / E
%V 85
%N 5
%@ 1539-3755
%C College Park, Md.
%I APS
%M PreJuSER-22133
%P 056709
%D 2012
%Z 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.
%X 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.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000304530300012
%R 10.1103/PhysRevE.85.056709
%U https://juser.fz-juelich.de/record/22133