Torda, Miloslav 
ORCID: 0000-0002-2115-7811, Goulermas, Ohn Y, Pucek, Roland and Kurlin, Vitaliy ORCID: 0000-0001-5328-5351
(2023)
ENTROPIC TRUST REGION FOR DENSEST CRYSTALLOGRAPHIC SYMMETRY GROUP PACKINGS.
SIAM JOURNAL ON SCIENTIFIC COMPUTING, 45 (4).
B493-B522.
Abstract
Molecular crystal structure prediction (CSP) seeks the most stable periodic structure given the chemical composition of molecule and pressure-Temperature conditions. Modern CSP solvers use global optimization methods to search for structures with minimal free energy within a complex energy landscape induced by intermolecular potentials. A major caveat of these methods is that initial configurations are random, making the search susceptible to convergence at local minima. Providing initial configurations that are densely packed with respect to the geometric representation of a molecule can significantly accelerate CSP. Motivated by these observations, we define a class of periodic packings restricted to crystallographic symmetry groups (CSG) and design a search method for the densest CSG packings in an information-geometric framework. Since CSG induces a toroidal topology on the configuration space, a non-Euclidean trust region method is performed on a statistical manifold consisting of probability distributions defined on an n-dimensional flat unit torus by extending the multivariate von Mises distribution. Introducing an adaptive quantile reformulation of the fitness function into the optimization schedule provides the algorithm with a geometric characterization through local dual geodesic flows. Moreover, we examine the geometry of the adaptive selection-quantile defined trust region and show that the algorithm performs a maximization of stochastic dependence among elements of the extended multivariate von Mises distributed random vector. We experimentally evaluate the behavior and performance of the algorithm on various densest packings of convex polygons in 2-dimensional CSGs for which optimal solutions are known, and we demonstrate its application in the pentacene thin-film CSP.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | crystal structure prediction, directional statistics, geometric packing, information-geometric optimization, evolutionary strategies |
| Divisions: | Faculty of Science and Engineering > School of Electrical Engineering, Electronics and Computer Science |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 28 Mar 2023 09:45 |
| Last Modified: | 30 Aug 2023 09:04 |
| DOI: | 10.1137/22M147983X |
| Open Access URL: | https://arxiv.org/abs/2202.11959 |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3169280 |
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