Inverse simulated annealing for the determination of amorphous structures

Inverse simulated annealing for the determination of amorphous structures

We present an efficient optimization method to determine the structure of disordered systems in agreement with available experimental data. Our approach permits the application of accurate electronic structure calculations within the structure optimization. This technique is demonstrated within dens...

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Veröffentlicht in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2013-06, Vol.87 (21), Article 214202
Hauptverfasser: Los, Jan H., Kühne, Thomas D.
Format: Artikel
Sprache:eng
Schlagworte:
Carbon
Condensed matter
Density functional theory
Electronic structure
Inverse
Mathematical models
Optimization
Simulated annealing
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Zusammenfassung:We present an efficient optimization method to determine the structure of disordered systems in agreement with available experimental data. Our approach permits the application of accurate electronic structure calculations within the structure optimization. This technique is demonstrated within density functional theory by the calculation of a model of amorphous carbon.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.87.214202