- author = "Kumara Sastry and D. D. Johnson and David E. Goldberg and Pascal Bellon",
- title = "Genetic programming for multitimescale modeling",
- journal = "Physical Review B",
- year = "2005",
- volume = "72",
- number = "085438",
- keywords = "genetic algorithms, genetic programming",
-
URL = "
http://arxiv.org/pdf/cond-mat/0405415v1.pdf",
-
DOI = "
10.1103/PhysRevB.72.085438",
- 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 saddlepoint 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 0.1percent error from 3percent 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.",
-
notes = "Chosen as focused article of frontier research in
Virtual Journal of Nanoscale Science & Technology, Vol
12, Issue 9 (2005).
http://scitation.aip.org/dbt/dbt.jsp?KEY=VIRT01&Volume=12&Issue=9
1Department of Materials Science & Engineering, University of Illinois Urbana-Champaign, Urbana, Illinois 61801, USA 2Department of General Engineering, University of Illinois Urbana-Champaign, Urbana, Illinois 61801, USA 3Fredrick Seitz Materials Research Laboratory, University of Illinois Urbana-Champaign, Urbana, Illinois 61801, USA PACS numbers: 68.35.Fx, 02.60.x, 02.70.Wz, 31.50.x arXiv:cond-mat/0405415v1",
