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Incremental Embedding: A Density Matrix Embedding Scheme for Molecules

Ye, Hong-Zhou and Welborn, Matthew and Ricke, Nathan D. and Van Voorhis, Troy (2018) Incremental Embedding: A Density Matrix Embedding Scheme for Molecules. Journal of Chemical Physics, 149 (19). Art. No. 194108. ISSN 0021-9606.

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The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding methods mainly focus on systems composed of weakly correlated parts and are insufficient when division across chemical bonds is unavoidable. Recently, density matrix embedding theory and other methods based on the Schmidt decomposition have emerged as a fresh approach to this problem. Despite their success on model systems, these methods can prove difficult for realistic systems because they rely on either a rigid, non-overlapping partition of the system or a specification of some special sites (i.e., “edge” and “center” sites), neither of which is well-defined in general for real molecules. In this work, we present a new Schmidt decomposition-based embedding scheme called incremental embedding that allows the combination of arbitrary overlapping fragments without the knowledge of edge sites. This method forms a convergent hierarchy in the sense that higher accuracy can be obtained by using fragments involving more sites. The computational scaling for the first few levels is lower than that of most correlated wave function methods. We present results for several small molecules in atom-centered Gaussian basis sets and demonstrate that incremental embedding converges quickly with fragment size and recovers most static correlation in small basis sets even when truncated at the second lowest level.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Ye, Hong-Zhou0000-0002-3714-2753
Welborn, Matthew0000-0001-8659-6535
Additional Information:© 2018 Published by AIP Publishing. Received 28 August 2018; accepted 29 October 2018; published online 20 November 2018. H.Y. thanks Dr. Tianyu Zhu for the discussion on the method of increments. This work was funded by a grant from the NSF (Grant No. CHE-1464804). T.V. is a David and Lucille Packard Foundation Fellow.
Funding AgencyGrant Number
David and Lucile Packard FoundationUNSPECIFIED
Issue or Number:19
Record Number:CaltechAUTHORS:20181102-072859607
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Official Citation:Incremental embedding: A density matrix embedding scheme for molecules. Hong-Zhou Ye, Matthew Welborn, Nathan D. Ricke, and Troy Van Voorhis. The Journal of Chemical Physics 2018 149:19. DOI: 10.1063/1.5053992
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:90599
Deposited By: Tony Diaz
Deposited On:02 Nov 2018 14:39
Last Modified:14 Dec 2019 00:28

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