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.

Pages: 1 – 15 | Full PDF Paper