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

We present a G0W0approach that is based on the evaluation of the linear response of the actions of the G0and W0operators. In this way we avoid sums over empty one-particle orbitals and do not have to explicitly develop the screened Coulomb interaction W0on 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. © 2022 American Chemical Society. All rights reserved.