Efficient Use of an Adapting Database of Ab Initio Calculations To Generate Accurate Newtonian Dynamics

We develop and demonstrate a method to efficiently use density functional calculations to drive classical dynamics of complex atomic and molecular systems. The method has the potential to scale to systems and time scales unreachable with current ab initio molecular dynamics schemes. It relies on an...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2016-02, Vol.12 (2), p.664-675
Main Authors: Shaughnessy, M. C, Jones, R. E
Format: Article
Language:English
Subjects:
Algorithms
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Computation
Dynamical systems
Dynamics
Interpolation
Mathematical analysis
Molecular dynamics
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Summary:We develop and demonstrate a method to efficiently use density functional calculations to drive classical dynamics of complex atomic and molecular systems. The method has the potential to scale to systems and time scales unreachable with current ab initio molecular dynamics schemes. It relies on an adapting dataset of independently computed Hellmann–Feynman forces for atomic configurations endowed with a distance metric. The metric on configurations enables fast database lookup and robust interpolation of the stored forces. We discuss mechanisms for the database to adapt to the needs of the evolving dynamics, while maintaining accuracy, and other extensions of the basic algorithm.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.5b00474