Abstract
Iterative procedures for optimizing properties of molecular models often converge slowly owing to the computational cost of accurately representing features of interest. Here, we introduce a preconditioning scheme that allows one to use a less expensive model to guide exploration of the energy landscape of a more expensive model and thus speed the discovery of locally stable states of the latter. We illustrate our approach in the contexts of energy minimization and the string method for finding transition pathways. The relation of the method to other multilevel simulation techniques and possible extensions are discussed.
Original language | English (US) |
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Article number | 184114 |
Pages (from-to) | 184114 |
Number of pages | 1 |
Journal | The Journal of Chemical Physics |
Volume | 140 |
Issue number | 18 |
DOIs | |
State | Published - May 14 2014 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry