Using multiscale preconditioning to accelerate the convergence of iterative molecular calculations.
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.
Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, USA.
Jeremy O B
JO
Tempkin
Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, USA.
Bo
B
Qi
Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, USA.
Marissa G
MG
Saunders
Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, USA.
Benoit
B
Roux
Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, USA.
Aaron R
AR
Dinner
James Franck Institute, The University of Chicago, Chicago, Illinois 60637, USA.
Jonathan
J
Weare
D000465:Algorithms; D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D009716:Numerical Analysis, Computer-Assisted