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

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [2]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States). Mechanics of Materials Dept.
  2. Sandia National Lab. (SNL-CA), Livermore, CA (United States). Materials Physics Dept.
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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. Here, 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.

Research Organization:
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC04-94AL85000
OSTI ID:
1512873
Report Number(s):
SAND-2015-5296J; 594538
Journal Information:
Journal of Chemical Theory and Computation, Vol. 12, Issue 2; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

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