Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond

block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, time-dependent, response, and finite-temperature algorithms. In addition, it carries special optimizations for ab initio el...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2023-12, Vol.159 (23)
Main Authors: Zhai, Huanchen, Larsson, Henrik R., Lee, Seunghoon, Cui, Zhi-Hao, Zhu, Tianyu, Sun, Chong, Peng, Linqing, Peng, Ruojing, Liao, Ke, Tölle, Johannes, Yang, Junjie, Li, Shuoxue, Chan, Garnet Kin-Lic
Format: Article
Language:English
Subjects:
Algorithms
Density
Eigenvectors
Electronic structure
Physics
Quantum chemistry
Temperature dependence
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-c383t-e529f232c8daed0e942666b47557391d391c934ce3f96f906c2c745ba65f3c7d3
cites cdi_FETCH-LOGICAL-c383t-e529f232c8daed0e942666b47557391d391c934ce3f96f906c2c745ba65f3c7d3
container_end_page
container_issue 23
container_start_page
container_title The Journal of chemical physics
container_volume 159
creator Zhai, Huanchen
Larsson, Henrik R.
Lee, Seunghoon
Cui, Zhi-Hao
Zhu, Tianyu
Sun, Chong
Peng, Linqing
Peng, Ruojing
Liao, Ke
Tölle, Johannes
Yang, Junjie
Li, Shuoxue
Chan, Garnet Kin-Lic
description block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, time-dependent, response, and finite-temperature algorithms. In addition, it carries special optimizations for ab initio electronic structure Hamiltonians and implements many quantum chemistry extensions to the density matrix renormalization group, such as dynamical correlation theories. The code is designed with an emphasis on flexibility, extensibility, and efficiency and to support integration with external numerical packages. Here, we explain the design principles and currently supported features and present numerical examples in a range of applications.
doi_str_mv 10.1063/5.0180424
format article
fullrecord <record><control><sourceid>proquest_scita</sourceid><recordid>TN_cdi_proquest_miscellaneous_2903324882</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2903076566</sourcerecordid><originalsourceid>FETCH-LOGICAL-c383t-e529f232c8daed0e942666b47557391d391c934ce3f96f906c2c745ba65f3c7d3</originalsourceid><addsrcrecordid>eNp90c9O3DAQBnCralUW2kNfAFnqBZBCJ7bjxNyWP6VIVJUQPUdeZ8IGEjvYDmhfgOfGZbccOHAYzeWnT6P5CPmWw2EOkv8oDiGvQDDxgcxyqFRWSgUfyQyA5ZmSILfIdgi3AJCXTHwmW7xKTFRiRp6Oe2fu2BGdU-OG0eMSbegekLoRLQ1u8gZp6_WAj87f0ehogw_Yu5Fq21A9jv2KhqgjZq7N4hIz7SM9_X11TnV_43wXl0OgnaXYo4ne2c4k7icTJ48vEQtcOdt8IZ9a3Qf8utk75O_Ps-uTX9nln_OLk_llZnjFY4YFUy3jzFSNxgZQCSalXIiyKEqu8iaNUVwY5K2SrQJpmClFsdCyaLkpG75D9ta5o3f3E4ZYD10w2PfaoptCzRRwzkRVsUS_v6G36Rs2XfeioJSFlEntr5XxLgSPbT36btB-VedQ_yunLupNOcnubhKnxYDNq_zfRgIHaxBMl37aOftO2jP-Cpa2</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2903076566</pqid></control><display><type>article</type><title>Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond</title><source>American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list)</source><source>AIP - American Institute of Physics</source><creator>Zhai, Huanchen ; Larsson, Henrik R. ; Lee, Seunghoon ; Cui, Zhi-Hao ; Zhu, Tianyu ; Sun, Chong ; Peng, Linqing ; Peng, Ruojing ; Liao, Ke ; Tölle, Johannes ; Yang, Junjie ; Li, Shuoxue ; Chan, Garnet Kin-Lic</creator><creatorcontrib>Zhai, Huanchen ; Larsson, Henrik R. ; Lee, Seunghoon ; Cui, Zhi-Hao ; Zhu, Tianyu ; Sun, Chong ; Peng, Linqing ; Peng, Ruojing ; Liao, Ke ; Tölle, Johannes ; Yang, Junjie ; Li, Shuoxue ; Chan, Garnet Kin-Lic</creatorcontrib><description>block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, time-dependent, response, and finite-temperature algorithms. In addition, it carries special optimizations for ab initio electronic structure Hamiltonians and implements many quantum chemistry extensions to the density matrix renormalization group, such as dynamical correlation theories. The code is designed with an emphasis on flexibility, extensibility, and efficiency and to support integration with external numerical packages. Here, we explain the design principles and currently supported features and present numerical examples in a range of applications.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/5.0180424</identifier><identifier>PMID: 38108484</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Algorithms ; Density ; Eigenvectors ; Electronic structure ; Physics ; Quantum chemistry ; Temperature dependence</subject><ispartof>The Journal of chemical physics, 2023-12, Vol.159 (23)</ispartof><rights>Author(s)</rights><rights>2023 Author(s). Published under an exclusive license by AIP Publishing.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c383t-e529f232c8daed0e942666b47557391d391c934ce3f96f906c2c745ba65f3c7d3</citedby><cites>FETCH-LOGICAL-c383t-e529f232c8daed0e942666b47557391d391c934ce3f96f906c2c745ba65f3c7d3</cites><orcidid>0000-0003-3665-587X ; 0000-0002-5293-7503 ; 0000-0001-8009-6038 ; 0000-0002-9417-1518 ; 0000-0003-2061-3237 ; 0000-0002-8299-9094 ; 0000-0002-6726-6538 ; 0000-0003-0086-0388 ; 0000-0002-7389-4063 ; 0000-0002-2414-7758 ; 0000-0003-3428-0488 ; 0000-0001-5682-2407 ; 0000-0002-3643-9141</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/jcp/article-lookup/doi/10.1063/5.0180424$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>314,776,778,780,791,27901,27902,76126</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/38108484$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Zhai, Huanchen</creatorcontrib><creatorcontrib>Larsson, Henrik R.</creatorcontrib><creatorcontrib>Lee, Seunghoon</creatorcontrib><creatorcontrib>Cui, Zhi-Hao</creatorcontrib><creatorcontrib>Zhu, Tianyu</creatorcontrib><creatorcontrib>Sun, Chong</creatorcontrib><creatorcontrib>Peng, Linqing</creatorcontrib><creatorcontrib>Peng, Ruojing</creatorcontrib><creatorcontrib>Liao, Ke</creatorcontrib><creatorcontrib>Tölle, Johannes</creatorcontrib><creatorcontrib>Yang, Junjie</creatorcontrib><creatorcontrib>Li, Shuoxue</creatorcontrib><creatorcontrib>Chan, Garnet Kin-Lic</creatorcontrib><title>Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, time-dependent, response, and finite-temperature algorithms. In addition, it carries special optimizations for ab initio electronic structure Hamiltonians and implements many quantum chemistry extensions to the density matrix renormalization group, such as dynamical correlation theories. The code is designed with an emphasis on flexibility, extensibility, and efficiency and to support integration with external numerical packages. Here, we explain the design principles and currently supported features and present numerical examples in a range of applications.</description><subject>Algorithms</subject><subject>Density</subject><subject>Eigenvectors</subject><subject>Electronic structure</subject><subject>Physics</subject><subject>Quantum chemistry</subject><subject>Temperature dependence</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNp90c9O3DAQBnCralUW2kNfAFnqBZBCJ7bjxNyWP6VIVJUQPUdeZ8IGEjvYDmhfgOfGZbccOHAYzeWnT6P5CPmWw2EOkv8oDiGvQDDxgcxyqFRWSgUfyQyA5ZmSILfIdgi3AJCXTHwmW7xKTFRiRp6Oe2fu2BGdU-OG0eMSbegekLoRLQ1u8gZp6_WAj87f0ehogw_Yu5Fq21A9jv2KhqgjZq7N4hIz7SM9_X11TnV_43wXl0OgnaXYo4ne2c4k7icTJ48vEQtcOdt8IZ9a3Qf8utk75O_Ps-uTX9nln_OLk_llZnjFY4YFUy3jzFSNxgZQCSalXIiyKEqu8iaNUVwY5K2SrQJpmClFsdCyaLkpG75D9ta5o3f3E4ZYD10w2PfaoptCzRRwzkRVsUS_v6G36Rs2XfeioJSFlEntr5XxLgSPbT36btB-VedQ_yunLupNOcnubhKnxYDNq_zfRgIHaxBMl37aOftO2jP-Cpa2</recordid><startdate>20231221</startdate><enddate>20231221</enddate><creator>Zhai, Huanchen</creator><creator>Larsson, Henrik R.</creator><creator>Lee, Seunghoon</creator><creator>Cui, Zhi-Hao</creator><creator>Zhu, Tianyu</creator><creator>Sun, Chong</creator><creator>Peng, Linqing</creator><creator>Peng, Ruojing</creator><creator>Liao, Ke</creator><creator>Tölle, Johannes</creator><creator>Yang, Junjie</creator><creator>Li, Shuoxue</creator><creator>Chan, Garnet Kin-Lic</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0003-3665-587X</orcidid><orcidid>https://orcid.org/0000-0002-5293-7503</orcidid><orcidid>https://orcid.org/0000-0001-8009-6038</orcidid><orcidid>https://orcid.org/0000-0002-9417-1518</orcidid><orcidid>https://orcid.org/0000-0003-2061-3237</orcidid><orcidid>https://orcid.org/0000-0002-8299-9094</orcidid><orcidid>https://orcid.org/0000-0002-6726-6538</orcidid><orcidid>https://orcid.org/0000-0003-0086-0388</orcidid><orcidid>https://orcid.org/0000-0002-7389-4063</orcidid><orcidid>https://orcid.org/0000-0002-2414-7758</orcidid><orcidid>https://orcid.org/0000-0003-3428-0488</orcidid><orcidid>https://orcid.org/0000-0001-5682-2407</orcidid><orcidid>https://orcid.org/0000-0002-3643-9141</orcidid></search><sort><creationdate>20231221</creationdate><title>Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond</title><author>Zhai, Huanchen ; Larsson, Henrik R. ; Lee, Seunghoon ; Cui, Zhi-Hao ; Zhu, Tianyu ; Sun, Chong ; Peng, Linqing ; Peng, Ruojing ; Liao, Ke ; Tölle, Johannes ; Yang, Junjie ; Li, Shuoxue ; Chan, Garnet Kin-Lic</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c383t-e529f232c8daed0e942666b47557391d391c934ce3f96f906c2c745ba65f3c7d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Algorithms</topic><topic>Density</topic><topic>Eigenvectors</topic><topic>Electronic structure</topic><topic>Physics</topic><topic>Quantum chemistry</topic><topic>Temperature dependence</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhai, Huanchen</creatorcontrib><creatorcontrib>Larsson, Henrik R.</creatorcontrib><creatorcontrib>Lee, Seunghoon</creatorcontrib><creatorcontrib>Cui, Zhi-Hao</creatorcontrib><creatorcontrib>Zhu, Tianyu</creatorcontrib><creatorcontrib>Sun, Chong</creatorcontrib><creatorcontrib>Peng, Linqing</creatorcontrib><creatorcontrib>Peng, Ruojing</creatorcontrib><creatorcontrib>Liao, Ke</creatorcontrib><creatorcontrib>Tölle, Johannes</creatorcontrib><creatorcontrib>Yang, Junjie</creatorcontrib><creatorcontrib>Li, Shuoxue</creatorcontrib><creatorcontrib>Chan, Garnet Kin-Lic</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhai, Huanchen</au><au>Larsson, Henrik R.</au><au>Lee, Seunghoon</au><au>Cui, Zhi-Hao</au><au>Zhu, Tianyu</au><au>Sun, Chong</au><au>Peng, Linqing</au><au>Peng, Ruojing</au><au>Liao, Ke</au><au>Tölle, Johannes</au><au>Yang, Junjie</au><au>Li, Shuoxue</au><au>Chan, Garnet Kin-Lic</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2023-12-21</date><risdate>2023</risdate><volume>159</volume><issue>23</issue><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, time-dependent, response, and finite-temperature algorithms. In addition, it carries special optimizations for ab initio electronic structure Hamiltonians and implements many quantum chemistry extensions to the density matrix renormalization group, such as dynamical correlation theories. The code is designed with an emphasis on flexibility, extensibility, and efficiency and to support integration with external numerical packages. Here, we explain the design principles and currently supported features and present numerical examples in a range of applications.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>38108484</pmid><doi>10.1063/5.0180424</doi><tpages>18</tpages><orcidid>https://orcid.org/0000-0003-3665-587X</orcidid><orcidid>https://orcid.org/0000-0002-5293-7503</orcidid><orcidid>https://orcid.org/0000-0001-8009-6038</orcidid><orcidid>https://orcid.org/0000-0002-9417-1518</orcidid><orcidid>https://orcid.org/0000-0003-2061-3237</orcidid><orcidid>https://orcid.org/0000-0002-8299-9094</orcidid><orcidid>https://orcid.org/0000-0002-6726-6538</orcidid><orcidid>https://orcid.org/0000-0003-0086-0388</orcidid><orcidid>https://orcid.org/0000-0002-7389-4063</orcidid><orcidid>https://orcid.org/0000-0002-2414-7758</orcidid><orcidid>https://orcid.org/0000-0003-3428-0488</orcidid><orcidid>https://orcid.org/0000-0001-5682-2407</orcidid><orcidid>https://orcid.org/0000-0002-3643-9141</orcidid><oa>free_for_read</oa></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 2023-12, Vol.159 (23)
issn 0021-9606
1089-7690
language eng
recordid cdi_proquest_miscellaneous_2903324882
source American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list); AIP - American Institute of Physics
subjects Algorithms
Density
Eigenvectors
Electronic structure
Physics
Quantum chemistry
Temperature dependence
title Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-02T05%3A56%3A12IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_scita&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Block2:%20A%20comprehensive%20open%20source%20framework%20to%20develop%20and%20apply%20state-of-the-art%20DMRG%20algorithms%20in%20electronic%20structure%20and%20beyond&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Zhai,%20Huanchen&rft.date=2023-12-21&rft.volume=159&rft.issue=23&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/5.0180424&rft_dat=%3Cproquest_scita%3E2903076566%3C/proquest_scita%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c383t-e529f232c8daed0e942666b47557391d391c934ce3f96f906c2c745ba65f3c7d3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=2903076566&rft_id=info:pmid/38108484&rfr_iscdi=true