This title appears in the Scientific Report :
2012
Please use the identifier:
http://hdl.handle.net/2128/9265 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevE.85.056709 in citations.
Finding stable minima using a nudged-elastic-band-based optimization scheme
Finding stable minima using a nudged-elastic-band-based optimization scheme
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 the...
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Personal Name(s): | Hirschfeld, J. A. |
---|---|
Lustfeld, H. | |
Contributing Institute: |
Quanten-Theorie der Materialien; PGI-1 Quanten-Theorie der Materialien; IAS-1 |
Published in: | Physical Review E Physical review / E, 85 85 (2012 2012) 5 5, S. 056709 056709 |
Imprint: |
College Park, Md.
APS
2012
2012-05-29 2012-05-01 |
Physical Description: |
056709 |
DOI: |
10.1103/PhysRevE.85.056709 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review E
85 |
Subject (ZB): | |
Link: |
Get full text OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1103/PhysRevE.85.056709 in citations.
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. |