Symbolic Regression of Inter-Atomic Potentials via Genetic Programming
Abdel Kenoufi, Kholmirzo T. Kholmurodov
Abstract: One presents methodology and algorithm to find inter-atomic potentials for different kinds of material systems. One uses ab initio potential energy calculations and symbolic regression using genetic programming, which is a generalization of genetic algorithms.
Keywords: Inter-atomic potentials, Molecular Dynamics, Ab Initio calculations, Density Functional Theory, Kohn-Sham scheme, Evolutionary Programming, Symbolic Regression.
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