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| Hauptseite > Publikationsdatenbank > Complexity analysis of simulations with analytic bond-order potentials > print |
| Hauptseite > Publikationsdatenbank > Complexity analysis of simulations with analytic bond-order potentials > print |
| 001 | 825181 | ||
| 005 | 20210129225231.0 | ||
| 024 | 7 | _ | |a 10.1088/0965-0393/24/2/025008 |2 doi |
| 024 | 7 | _ | |a 0965-0393 |2 ISSN |
| 024 | 7 | _ | |a 1361-651X |2 ISSN |
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| 037 | _ | _ | |a FZJ-2016-07654 |
| 082 | _ | _ | |a 530 |
| 100 | 1 | _ | |a Teijeiro, Carlos |0 P:(DE-HGF)0 |b 0 |e Corresponding author |
| 245 | _ | _ | |a Complexity analysis of simulations with analytic bond-order potentials |
| 260 | _ | _ | |a Bristol |c 2016 |b IOP Publ. |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a The modeling of materials at the atomistic level with interatomic potentials requires a reliable descriptionof different bonding situations and relevant system properties. For this purpose, analytic bond-orderpotentials (BOPs) provide a systematic and robust approximation to tight binding calculations at reducedcomputational cost. This paper presents a formal analysis of the computational complexity of analytic BOPsimulations based on a detailed assessment of the computationally most intensive parts. Different algorithmsand implementations are presented and compared along with optimisations for efficient numerical processing.Systematic benchmarks show that a recent implementation of analytic BOPs reaches the theoreticalscaling limits with regard to the number of atoms and the number of moments. |
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| 700 | 1 | _ | |a Hammerschmidt, Thomas |0 P:(DE-HGF)0 |b 1 |
| 700 | 1 | _ | |a Seiser, Bernhard |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Drautz, Ralf |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Sutmann, Godehard |0 P:(DE-Juel1)132274 |b 4 |u fzj |
| 773 | _ | _ | |a 10.1088/0965-0393/24/2/025008 |g Vol. 24, no. 2, p. 025008 - |0 PERI:(DE-600)2001737-6 |n 2 |p 025008 - |t Modelling and simulation in materials science and engineering |v 24 |y 2016 |x 1361-651X |
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