In this talk, I will present the efficient implementation of Bootstrap Embedding (BE), which is a density matrix embedding scheme developed recently by our group [1,2,3]. Specifically, we developed a fast electron-repulsion integral (ERI)-transformation algorithm based on the atom-based fragments introduced recently [3]. The end result of this endeavor is a computer program that can perform coupled cluster with singles and doubles (CCSD)-level calculations routinely for large molecules (up to ~4000 basis functions) on moderate-sized computer cluster (64 GB memory, 16 CPU cores). Numerical tests have been performed on a series of fullerenes up to 720 carbon atoms. The results suggest that BE-CCSD compares favorably to domain-based local pair-natural orbital (DLPNO)-CCSD, delivering total correlation energies of similar accuracy while being an order-of-magnitude faster than the latter. In the rest of the talk I will discuss how BE can be further turned into a general computational framework that allows low-scaling calculations based on a variety of correlated wave function (CWF) methods by interfacing with existing state-of-the-art quantum chemistry packages. We anticipate that BE will be an important complement to our toolkit of low-scaling quantum chemistry methods for large chemical systems.<br/><br/>

Bootstrap embedding-coupled cluster with singles and doubles (BE-CCSD): Low-scaling, highly accurate electron correlation method

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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