% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Hirschfeld:22133,
      author       = {Hirschfeld, J. A. and Lustfeld, H.},
      title        = {{F}inding stable minima using a nudged-elastic-band-based
                      optimization scheme},
      journal      = {Physical review / E},
      volume       = {85},
      number       = {5},
      issn         = {1539-3755},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-22133},
      pages        = {056709},
      year         = {2012},
      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.},
      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.},
      keywords     = {J (WoSType)},
      cin          = {PGI-1 / IAS-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Fluids $\&$ Plasmas / Physics, Mathematical},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000304530300012},
      doi          = {10.1103/PhysRevE.85.056709},
      url          = {https://juser.fz-juelich.de/record/22133},
}