An efficient zero-order evolutionary method for solving the orbital-free density functional theory problem by direct minimization.

Abstract

A differential evolution (DE) global optimization method for all-electron orbital-free density functional theory (OF-DFT) is presented. This optimization method does not need information about function derivatives to find extreme solutions. Results for a series of known orbital-free energy functionals are presented. Ground state energies of atoms (H to Ar) are obtained by direct minimization of the energy functional without using either Lagrange multipliers or damping procedures for reaching convergence. Our results are in agreement with previous OF-DFT calculations obtained using the standard Newton-Raphson and trust region methods. Being a zero-order method, the DE method can be applied to optimization problems dealing with non-differentiable functionals or functionals with non-closed forms.