Multiple-Timestep ab Initio Molecular Dynamics Using an Atomic Basis Set Partitioning.

Abstract

This work describes an approach to accelerate ab initio Born-Oppenheimer molecular dynamics (MD) simulations by exploiting the inherent timescale separation between contributions from different atom-centered Gaussian basis sets. Several MD steps are propagated with a cost-efficient, low-level basis set, after which a dynamical correction accounts for large… (More)
DOI: 10.1021/acs.jpca.5b05850

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Cite this paper

@article{Steele2015MultipleTimestepAI, title={Multiple-Timestep ab Initio Molecular Dynamics Using an Atomic Basis Set Partitioning.}, author={Ryan P. Steele}, journal={The journal of physical chemistry. A}, year={2015}, volume={119 50}, pages={12119-30} }