2021/01/31 by Ivan Duchemin, Xavier Blase · 3 citations
Physics and Astronomy · #physics.comp-ph #cond-mat.mtrl-sci #physics.chem-ph
paper · pdf · doi:10.1021/acs.jctc.1c00101
published as J. Chem. Theory Comput. 2021, 17, 4, 2383-2393
arxiv created 2021/04/28 · arxiv updated 2021/04/29
We present an implementation of the GW space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron susceptibility is constructed in a time representation over a non-uniform distribution of real-space locations \lbrace \bf rk \rbrace optimized within a separable resolution-of-the-identity framework to reproduce standard Coulomb-fitting calculations with meV accuracy. The compactness of the obtained \lbrace \bf rk \rbrace distribution leads to a crossover with the standard Coulomb-fitting scheme for system sizes below a few hundred electrons. The needed analytic continuation follows a recent approach that requires the continuation of the screened Coulomb potential rather than the much more structured self-energy. The present scheme is benchmarked over large molecular sets and scaling properties are demonstrated on a family of defected hexagonal boron-nitride flakes containing up to 6000 electrons.