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Article
Genetic programming for multitimescale modeling
Physical Review B (2005)
  • Kumara Sastry, University of Illinois at Urbana-Champaign
  • Duane D. Johnson, University of Illinois at Urbana-Champaign
  • David E. Goldberg, University of Illinois at Urbana-Champaign
  • Pascal Bellon, University of Illinois at Urbana-Champaign
Abstract
A bottleneck for multitimescale thermally activated dynamics is the computation of the potential energy surface. We explore the use of genetic programming (GP) to symbolically regress a mapping of the saddle-point barriers from only a few calculated points via molecular dynamics, thereby avoiding explicit calculation of all barriers. The GP-regressed barrier function enables use of kinetic Monte Carlo to simulate real-time kinetics (seconds to hours) based upon realistic atomic interactions. To illustrate the concept, we apply a GP regression to vacancy-assisted migration on a surface of a concentrated binary alloy (from both quantum and empirical potentials) and predict the diffusion barriers within ∼0.1% error from 3% (or less) of the barriers. We discuss the significant reduction in CPU time (4 to 7 orders of magnitude), the efficacy of GP over standard regression, e.g., polynomial, and the independence of the method on the type of potential.
Publication Date
August 15, 2005
Publisher Statement
Copyright 2005 American Physical Society
Citation Information
Kumara Sastry, Duane D. Johnson, David E. Goldberg and Pascal Bellon. "Genetic programming for multitimescale modeling" Physical Review B Vol. 72 Iss. 8 (2005)
Available at: http://works.bepress.com/duane_johnson/49/