Performance of Bootstrap Embedding for long-range interactions and 2D systems
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Ricke17MP.pdf
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Author(s)
Ricke, Nathan Darrell
Welborn, Matthew Gregory
Ye, Hongzhou
Van Voorhis, Troy
Date Issued
February 2017
Journal
Molecular Physics
Publisher
Taylor & Francis
Citation
Ricke, Nathan et al. “Performance of Bootstrap Embedding for Long-Range Interactions and 2D Systems.” Molecular Physics 115, 17–18 (February 2017): 2242–2253 © 2017 Informa UK Limited, trading as Taylor & Francis Group
Version
Original manuscript
Abstract
Fragment embedding approaches offer the possibility of accurate description of strongly correlated systems with low-scaling computational expense. In particular, wave function embedding approaches have demonstrated the ability to subdivide systems across highly entangled regions, promising wide applicability for a number of challenging systems. In this paper, we focus on the wave function embedding method Bootstrap Embedding, extending it to the Pariser–Parr–Pople and 2D Hubbard models in order to evaluate the behaviour of the method in systems that are less amenable to local fragment embedding. We find that Bootstrap Embedding remains accurate for these systems, and we investigate how fragment size, shape, and choice of matching conditions affect the results. We also evaluate the properties of Bootstrap Embedding that lead to the method's favourable convergence properties. Keywords: Embedding; correlation; Bootstrap; DMET
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
Creative Commons Attribution-Noncommercial-Share Alike
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DOI of Published Version
https://doi.org/10.1080/00268976.2017.1290839
