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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
SAGE Publishing
2012-12-01
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| Series: | Journal of Algorithms & Computational Technology |
| Online Access: | https://doi.org/10.1260/1748-3018.6.4.577 |
| Summary: | 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. |
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| ISSN: | 1748-3018 1748-3026 |