Ab initio materials design using conformational space annealing and its application to searching for direct band gap silicon crystals

Lately, the so-called inverse method of materials design has drawn much attention, where specific material properties are initially assigned and target materials are subsequently searched for. Although this method has been successful for some problems, the success of designing complex crystal struct...

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Veröffentlicht in:	Computer physics communications 2016-06, Vol.203, p.110-121
Hauptverfasser:	Lee, In-Ho, Oh, Young Jun, Kim, Sunghyun, Lee, Jooyoung, Chang, K.J.
Format:	Artikel
Sprache:	eng
Schlagworte:	Annealing Computational efficiency Computer programs Computing time Conformational space annealing Crystals Global optimization Inverse materials design Search methods Searching Silicon
Online-Zugang:	Volltext
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