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| Hauptseite > Publikationsdatenbank > Finding stable minima using a nudged-elastic-band-based optimization scheme > print |
| Hauptseite > Publikationsdatenbank > Finding stable minima using a nudged-elastic-band-based optimization scheme > print |
| 001 | 22133 | ||
| 005 | 20230217124334.0 | ||
| 024 | 7 | _ | |a 10.1103/PhysRevE.85.056709 |2 DOI |
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| 037 | _ | _ | |a PreJuSER-22133 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 530 |
| 084 | _ | _ | |2 WoS |a Physics, Fluids & Plasmas |
| 084 | _ | _ | |2 WoS |a Physics, Mathematical |
| 100 | 1 | _ | |a Hirschfeld, J. A. |b 0 |u FZJ |0 P:(DE-Juel1)130713 |
| 245 | _ | _ | |a Finding stable minima using a nudged-elastic-band-based optimization scheme |
| 260 | _ | _ | |a College Park, Md. |b APS |c 2012 |
| 264 | _ | 1 | |3 online |2 Crossref |b American Physical Society (APS) |c 2012-05-29 |
| 264 | _ | 1 | |3 print |2 Crossref |b American Physical Society (APS) |c 2012-05-01 |
| 300 | _ | _ | |a 056709 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
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| 440 | _ | 0 | |a Physical Review E |x 1539-3755 |0 4924 |y 056709 |v 85 |
| 500 | _ | _ | |3 POF3_Assignment on 2016-02-29 |
| 500 | _ | _ | |a 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. |
| 520 | _ | _ | |a 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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| 700 | 1 | _ | |a Lustfeld, H. |b 1 |u FZJ |0 P:(DE-Juel1)130810 |
| 773 | 1 | 8 | |a 10.1103/physreve.85.056709 |b American Physical Society (APS) |d 2012-05-29 |n 5 |p 056709 |3 journal-article |2 Crossref |t Physical Review E |v 85 |y 2012 |x 1539-3755 |
| 773 | _ | _ | |a 10.1103/PhysRevE.85.056709 |g Vol. 85 |0 PERI:(DE-600)2844562-4 |n 5 |q 85 |p 056709 |t Physical review / E |v 85 |y 2012 |x 1539-3755 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1103/PhysRevE.85.056709 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/22133/files/PhysRevE.85.056709.pdf |y OpenAccess |
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