Performance of Bootstrap Embedding for long-range interactions and 2D systems
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 appl...
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| Format: | Article |
| Language: | en_US |
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Taylor & Francis
2018
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| Online Access: | http://hdl.handle.net/1721.1/115095 https://orcid.org/0000-0002-5338-8876 https://orcid.org/0000-0001-8659-6535 https://orcid.org/0000-0002-3714-2753 https://orcid.org/0000-0001-7111-0176 |
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| author | Ricke, Nathan Darrell Welborn, Matthew Gregory Ye, Hongzhou Van Voorhis, Troy |
| author2 | Massachusetts Institute of Technology. Department of Chemistry |
| author_facet | Massachusetts Institute of Technology. Department of Chemistry Ricke, Nathan Darrell Welborn, Matthew Gregory Ye, Hongzhou Van Voorhis, Troy |
| author_sort | Ricke, Nathan Darrell |
| collection | MIT |
| description | 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 |
| first_indexed | 2024-09-23T12:53:45Z |
| format | Article |
| id | mit-1721.1/115095 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T12:53:45Z |
| publishDate | 2018 |
| publisher | Taylor & Francis |
| record_format | dspace |
| spelling | mit-1721.1/1150952022-09-28T10:46:50Z Performance of Bootstrap Embedding for long-range interactions and 2D systems Ricke, Nathan Darrell Welborn, Matthew Gregory Ye, Hongzhou Van Voorhis, Troy Massachusetts Institute of Technology. Department of Chemistry Voorhis, Troy Van Ricke, Nathan Darrell Welborn, Matthew Gregory Ye, Hongzhou Van Voorhis, Troy 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 National Science Foundation (U.S.) (Grant CHE-1464804) 2018-04-30T17:01:51Z 2018-04-30T17:01:51Z 2017-02 2016-11 Article http://purl.org/eprint/type/JournalArticle 0026-8976 1362-3028 http://hdl.handle.net/1721.1/115095 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 https://orcid.org/0000-0002-5338-8876 https://orcid.org/0000-0001-8659-6535 https://orcid.org/0000-0002-3714-2753 https://orcid.org/0000-0001-7111-0176 en_US https://doi.org/10.1080/00268976.2017.1290839 Molecular Physics Creative Commons Attribution-Noncommercial-Share Alike http://creativecommons.org/licenses/by-nc-sa/4.0/ application/pdf Taylor & Francis Prof. Van Voorhis via Erja Kajosalo |
| spellingShingle | Ricke, Nathan Darrell Welborn, Matthew Gregory Ye, Hongzhou Van Voorhis, Troy Performance of Bootstrap Embedding for long-range interactions and 2D systems |
| title | Performance of Bootstrap Embedding for long-range interactions and 2D systems |
| title_full | Performance of Bootstrap Embedding for long-range interactions and 2D systems |
| title_fullStr | Performance of Bootstrap Embedding for long-range interactions and 2D systems |
| title_full_unstemmed | Performance of Bootstrap Embedding for long-range interactions and 2D systems |
| title_short | Performance of Bootstrap Embedding for long-range interactions and 2D systems |
| title_sort | performance of bootstrap embedding for long range interactions and 2d systems |
| url | http://hdl.handle.net/1721.1/115095 https://orcid.org/0000-0002-5338-8876 https://orcid.org/0000-0001-8659-6535 https://orcid.org/0000-0002-3714-2753 https://orcid.org/0000-0001-7111-0176 |
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