N’Tsouaglo, Gawonou Kokou, Béland, Laurent Karim, Joly, Jean-François, Brommer, Peter, Mousseau, Normand and Pochet, Pascal (2015) Probing potential energy surface exploration strategies for complex systems. Journal of Chemical Theory and Computation, 11 (4). pp. 1970-1977. doi:10.1021/ct501032v

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Abstract

The efficiency of minimum-energy configuration searching algorithms is closely linked to the energy landscape structure of complex systems, yet these algorithms often include a number of steps of which the effect is not always clear. Decoupling these steps and their impacts can allow us to better understand both their role and the nature of complex energy landscape. Here, we consider a family of minimum-energy algorithms based, directly or indirectly, on the well-known Bell–Evans–Polanyi (BEP) principle. Comparing trajectories generated with BEP-based algorithms to kinetically correct off-lattice kinetic Monte Carlo schemes allow us to confirm that the BEP principle does not hold for complex systems since forward and reverse energy barriers are completely uncorrelated. As would be expected, following the lowest available energy barrier leads to rapid trapping. This is why BEP-based methods require also a direct handling of visited basins or barriers. Comparing the efficiency of these methods with a thermodynamical handling of low-energy barriers, we show that most of the efficiency of the BEP-like methods lie first and foremost in the basin management rather than in the BEP-like step.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics T Technology > TP Chemical technology
Divisions:	Faculty of Science > Engineering
Library of Congress Subject Headings (LCSH):	Power resources -- Research , Materials science, Algorithms
Journal or Publication Title:	Journal of Chemical Theory and Computation
ISSN:	1549-9618
Official Date:	3 March 2015
Dates:	Date Event 3 March 2015 Published
Date of first compliant deposit:	7 March 2016
Volume:	11
Number:	4
Page Range:	pp. 1970-1977
DOI:	10.1021/ct501032v
Status:	Peer Reviewed
Publication Status:	Published
Funder:	Canada Research Chairs (CRC), Natural Sciences and Engineering Research Council of Canada (NSERC), Fonds québécois de la recherche sur la nature et les technologies (FQRNT), Calcul Québec (CQ), Islamic Development Bank

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