GF2 is a self-consistent many-body petrurbation theory approach which, due to its self-consistency, works well for a large number of systems where other methods, such as MP2, will fail, and handles strong correlations. For solids, applications of GF2 have been limited due to its O(Nao5 Ncell3) scaling with the number of per-cell orbitals and number of cells. We present a stochastic version where the underlying summation over orbitals in GF2, due to the Green functions and potentials, is replaced by a stochastic average which scales very well with system size. Therefore, large unit cells and large number of cells are enabled. Applications to systems where the total number of states (NaoNcell) are in the tens of thousands will be presented.

Large scale Stochastic GF2 calculations

251st National Meeting (2016)

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