Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 17, Issue 4, Pages 2383-2393Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.1c00101
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Funding
- French Agence Nationale de la Recherche (ANR) [ANR-20-CE29-0005]
- Agence Nationale de la Recherche (ANR) [ANR-20-CE29-0005] Funding Source: Agence Nationale de la Recherche (ANR)
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The study presents an implementation of the GW space-time approach for cubic-scaling all-electron calculations with standard Gaussian basis sets without localization or sparsity considerations. The method is benchmarked on large molecular sets and demonstrates scaling properties on a family of defected hexagonal boron-nitride flakes.
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 or sparsity considerations. The independent-electron susceptibility is constructed in a time representation over a nonuniform distribution of real-space locations {r(k)} optimized within a separable resolution-of-the-identity framework to reproduce standard Coulomb-fitting calculations with meV accuracy. The compactness of the obtained {r(k)} 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.
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