The Second-order Green’s Function is an approach that has been shown to accurately describe correlation in different systems; the method, however, has significant computational scaling making it difficult to apply to periodic, or even large, systems.  We are in the process of developing a stochastic implementation of GF2.  This method’s appeal is in its minimization of the scaling of the bottleneck of GF2 and use of metropolis sampling.  I will describe the methods we employ to minimize computational scaling, how we are monitoring the stochastic error throughout the self-consistent scheme, as well as the benchmarking of several molecular systems.<br/>

Electronic structure from Monte Carlo Green's function

254th National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.