Using multiscale preconditioning to accelerate the convergence of iterative molecular calculations

Jeremy O.B. Tempkin, Bo Qi, Marissa G. Saunders, Benoit Roux, Aaron R. Dinner, Jonathan Weare

Research output: Contribution to journalArticle

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 languageEnglish (US)
Number of pages1
JournalThe Journal of chemical physics
Volume140
Issue number18
DOIs
StatePublished - May 14 2014

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preconditioning
strings
costs
optimization
energy
Costs
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Using multiscale preconditioning to accelerate the convergence of iterative molecular calculations. / Tempkin, Jeremy O.B.; Qi, Bo; Saunders, Marissa G.; Roux, Benoit; Dinner, Aaron R.; Weare, Jonathan.

In: The Journal of chemical physics, Vol. 140, No. 18, 14.05.2014.

Research output: Contribution to journalArticle

Tempkin, Jeremy O.B. ; Qi, Bo ; Saunders, Marissa G. ; Roux, Benoit ; Dinner, Aaron R. ; Weare, Jonathan. / Using multiscale preconditioning to accelerate the convergence of iterative molecular calculations. In: The Journal of chemical physics. 2014 ; Vol. 140, No. 18.
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