The Markovian Multiagent Monte-Carlo method as a differential evolution approach to the SCF problem for restricted and unrestricted Hartree-Fock and Kohn-Sham-DFT

In this paper we present the Markovian Multiagent Monte-Carlo Second Order Self-Consistent Field Algorithm (M3-SOSCF). This algorithm provides a highly reliable methodology for converging SCF calculations in single-reference methods using a modified differential evolution approach. Additionally, M3 is embarrassingly parallel and modular in regards to Newton-Raphson subroutines. We show that M3 is able to surpass contemporary SOSCFs in reliability, which is illustrated by a benchmark …