A Fully Linear Response G₀W₀ Method That Scales Linearly up to Tens of Thousands of Cores.

ABSTRACT: We present a G₀W₀ approach that is based on the evaluation of the linear response of the actions of the G₀ and W₀ operators. In this way we avoid sums over empty one-particle orbitals and do not have to explicitly develop the screened Coulomb interaction W₀ on a dedicated basis. For a given orbital, the self-energy is found by summing terms relative to a set of points in the real-space simulation cell. This permits us to easily control the ratio of the accuracy to the computational cost. A trivial parallelization strategy allows strong linear scaling up to tens of thousands of computing cores.

SUBMITTER: Umari P 

PROVIDER: S-EPMC9169063 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature