Accelerated cluster structure search using electron diffraction data in a genetic algorithm
Neiß C, Schooss D (2012)
Publication Type: Journal article, Original article
Publication year: 2012
Journal
Original Authors: Neiss C., Schooss D.
Publisher: Elsevier
Book Volume: 532
Pages Range: 119-123
DOI: 10.1016/j.cplett.2012.02.062
Abstract
We present a new method to accelerate the convergence behavior of a genetic algorithm (GA) for global cluster structure search by adding experimentally determined gas phase electron diffraction information in terms of a profile factor as additional criterion for evaluating trial structures into the objective function of the GA. This algorithm has been applied on two test systems: in case of B18+ the superior ability of locating the global minimum in a narrow side potential energy funnel is shown. In the second test case, Au13-, the robustness of the modified GA against systematic errors in the energy calculation is demonstrated. © 2012 Elsevier B.V. All rights reserved.
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APA:
Neiß, C., & Schooss, D. (2012). Accelerated cluster structure search using electron diffraction data in a genetic algorithm. Chemical Physics Letters, 532, 119-123. https://doi.org/10.1016/j.cplett.2012.02.062
MLA:
Neiß, Christian, and Detlef Schooss. "Accelerated cluster structure search using electron diffraction data in a genetic algorithm." Chemical Physics Letters 532 (2012): 119-123.
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