Simulations of Light-Induced Molecular Transformations in Multiple Dimensions with Incremental Sparse Surrogates

Simulations of Light-Induced Molecular Transformations in Multiple Dimensions with Incremental Sparse Surrogates

Simulations of light-induced molecular conformational transformations have traditionally been limited to a single degree of freedom because of the complexity of potential energy calculations. We propose a method of simulation that incrementally builds a surrogate for the potential energy function by...

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Main Authors: David Mokrauer, C. T. Kelley, Alexei Bykhovski
Format: Article
Language:English
Published: SAGE Publishing 2012-12-01
Series:Journal of Algorithms & Computational Technology
Online Access:https://doi.org/10.1260/1748-3018.6.4.577
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spelling doaj-88335e19c6a24cae83c6c1be85bb98392020-11-25T03:45:05ZengSAGE PublishingJournal of Algorithms & Computational Technology1748-30181748-30262012-12-01610.1260/1748-3018.6.4.577Simulations of Light-Induced Molecular Transformations in Multiple Dimensions with Incremental Sparse SurrogatesDavid MokrauerC. T. KelleyAlexei Bykhovski0 One of the authors (D. Mokrauer) is grateful for the mentoring assistance provided by Dr. D. L. Woolard, of the U.S. Army Research Office, in the preparation of this paperSimulations of light-induced molecular conformational transformations have traditionally been limited to a single degree of freedom because of the complexity of potential energy calculations. We propose a method of simulation that incrementally builds a surrogate for the potential energy function by computing gridpoints in parallel. We incorporate Smolyak's algorithm for sparse interpolation as the energy surrogates since it keeps the number of gridpoints at a manageable number. Our multi-dimensional algorithm is applied to the molecule 2-butene whose transition path is well known.https://doi.org/10.1260/1748-3018.6.4.577
collection DOAJ
language English
format Article
sources DOAJ
author David Mokrauer
C. T. Kelley
Alexei Bykhovski
spellingShingle David Mokrauer
C. T. Kelley
Alexei Bykhovski
Simulations of Light-Induced Molecular Transformations in Multiple Dimensions with Incremental Sparse Surrogates
Journal of Algorithms & Computational Technology
author_facet David Mokrauer
C. T. Kelley
Alexei Bykhovski
author_sort David Mokrauer
title Simulations of Light-Induced Molecular Transformations in Multiple Dimensions with Incremental Sparse Surrogates
title_short Simulations of Light-Induced Molecular Transformations in Multiple Dimensions with Incremental Sparse Surrogates
title_full Simulations of Light-Induced Molecular Transformations in Multiple Dimensions with Incremental Sparse Surrogates
title_fullStr Simulations of Light-Induced Molecular Transformations in Multiple Dimensions with Incremental Sparse Surrogates
title_full_unstemmed Simulations of Light-Induced Molecular Transformations in Multiple Dimensions with Incremental Sparse Surrogates
title_sort simulations of light-induced molecular transformations in multiple dimensions with incremental sparse surrogates
publisher SAGE Publishing
series Journal of Algorithms & Computational Technology
issn 1748-3018
1748-3026
publishDate 2012-12-01
description Simulations of light-induced molecular conformational transformations have traditionally been limited to a single degree of freedom because of the complexity of potential energy calculations. We propose a method of simulation that incrementally builds a surrogate for the potential energy function by computing gridpoints in parallel. We incorporate Smolyak's algorithm for sparse interpolation as the energy surrogates since it keeps the number of gridpoints at a manageable number. Our multi-dimensional algorithm is applied to the molecule 2-butene whose transition path is well known.
url https://doi.org/10.1260/1748-3018.6.4.577
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AT ctkelley simulationsoflightinducedmoleculartransformationsinmultipledimensionswithincrementalsparsesurrogates
AT alexeibykhovski simulationsoflightinducedmoleculartransformationsinmultipledimensionswithincrementalsparsesurrogates
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