Issue 10, 2011
From the journal:

Physical Chemistry Chemical Physics

Boosting theoretical zeolitic framework generation for the determination of new materials structures using GPU programming†

Laurent A. Baumes,*a   Frederic Kruger,b   Santiago Jimenez,a   Pierre Colletb  and  Avelino Cormaa  

* Corresponding authors

a Insituto de Tecnologia Quimica, UPV-CSIC, Valencia Spain
E-mail: baumesl@itq.upv.es, sanjiser@itq.upv.es, acorma@itq.upv.es
Fax: +34 963 877 809
Tel: +34 963 877 816

b Université de Strasbourg, LSIIT, FDBT, Illkirch, France
E-mail: Frederic.Kruger@unistra.fr, Pierre.Collet@unistra.fr
Fax: +33 368 854 580
Tel: +33 368 854 455

Abstract

Evolutionary algorithms have proved to be efficient for solving complicated optimization problems. On the other hand, the many-core architecture in graphical cards “General Purpose Graphic Processing Unit” (GPGPU) offers one of the most attractive cost/performance ratio. Using such hardware, the manuscript shows how an efficiently implemented genetic algorithm with a simple fitness function allows boosting the determination of zeolite structures. A case study is presented.

Graphical abstract: Boosting theoretical zeolitic framework generation for the determination of new materials structures using GPU programming

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Article information

DOI
https://doi.org/10.1039/C0CP02833A
Article type
Paper
Submitted
16 Mar 2010
Accepted
16 Dec 2010
First published
31 Jan 2011

Phys. Chem. Chem. Phys., 2011,13, 4674-4678

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Boosting theoretical zeolitic framework generation for the determination of new materials structures using GPU programming

L. A. Baumes, F. Kruger, S. Jimenez, P. Collet and A. Corma, Phys. Chem. Chem. Phys., 2011, 13, 4674 DOI: 10.1039/C0CP02833A

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