A similarity transformed second-order approximate coupled cluster method for the excited states: Theory, implementation, and benchmark
We present a novel and cost-effective approach of using a second similarity transformation of the Hamiltonian to include the missing higher-order terms in the second-order approximate coupled cluster singles and doubles (CC2) model. The performance of the newly developed ST-EOM-CC2 model has been in...
Gespeichert in:
| Veröffentlicht in: | The Journal of chemical physics 2022-01, Vol.156 (1), p.014110-014110 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 014110 |
|---|---|
| container_issue | 1 |
| container_start_page | 014110 |
| container_title | The Journal of chemical physics |
| container_volume | 156 |
| creator | Haldar, Soumi Mukhopadhyay, Tamoghna Dutta, Achintya Kumar |
| description | We present a novel and cost-effective approach of using a second similarity transformation of the Hamiltonian to include the missing higher-order terms in the second-order approximate coupled cluster singles and doubles (CC2) model. The performance of the newly developed ST-EOM-CC2 model has been investigated for the calculation of excitation energies of valence, Rydberg, and charge-transfer excited states. The method shows significant improvement in the excitation energies of Rydberg and charge-transfer excited states as compared to the conventional CC2 method while retaining the good performance of the latter for the valence excited state. This method retains the charge-transfer separability of the charge-transfer excited states, which is a significant advantage over the traditional CC2 method. A second order many-body perturbation theory variant of the new method is also proposed. |
| doi_str_mv | 10.1063/5.0064889 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_pubme</sourceid><recordid>TN_cdi_proquest_journals_2616749854</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2618511653</sourcerecordid><originalsourceid>FETCH-LOGICAL-c383t-7dfdf48f55dda56af687dbb6eac0d736f366b92b5cbaf20c62d4cf09a2da18ff3</originalsourceid><addsrcrecordid>eNp90ctKxDAUBuAgio6XhS8gATcqVpOmSRN3It5AcKPrkubCVNumJqk4L-Bzm3FGBUFXgeQ7h5z_ALCL0QlGjJzSE4RYwblYAROMuMhKJtAqmCCU40wwxDbAZghPCCFc5sU62CCFEJzkYgLez2FouqaVvokzGL3sg3W-MxoGo1yvM-e18VAOg3dvTSejgcqNQ5uAascQ01tn4tRpmMpgnBpo3lQT5_Ux4XAGH6bG-dkxbLpU1Zk-XTeuP4ay17A2vZp20j9vgzUr22B2lucWeLy6fLi4ye7ur28vzu8yRTiJWamttgW3lGotKZOW8VLXNTNSIV0SZgljtchrqmppc6RYrgtlkZC5lphbS7bAwaJvGudlNCFWXROUaVvZGzeGKmeYU4wZJYnu_6JPbvR9-t1csbIQnBZJHS6U8i4Eb2w1-BSTn1UYVfPlVLRaLifZvWXHsU4Jf8uvbSRwtAAhRfgZ07_d_sSvzv_AatCWfACd-6kk</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2616749854</pqid></control><display><type>article</type><title>A similarity transformed second-order approximate coupled cluster method for the excited states: Theory, implementation, and benchmark</title><source>AIP Journals Complete</source><source>Alma/SFX Local Collection</source><creator>Haldar, Soumi ; Mukhopadhyay, Tamoghna ; Dutta, Achintya Kumar</creator><creatorcontrib>Haldar, Soumi ; Mukhopadhyay, Tamoghna ; Dutta, Achintya Kumar</creatorcontrib><description>We present a novel and cost-effective approach of using a second similarity transformation of the Hamiltonian to include the missing higher-order terms in the second-order approximate coupled cluster singles and doubles (CC2) model. The performance of the newly developed ST-EOM-CC2 model has been investigated for the calculation of excitation energies of valence, Rydberg, and charge-transfer excited states. The method shows significant improvement in the excitation energies of Rydberg and charge-transfer excited states as compared to the conventional CC2 method while retaining the good performance of the latter for the valence excited state. This method retains the charge-transfer separability of the charge-transfer excited states, which is a significant advantage over the traditional CC2 method. A second order many-body perturbation theory variant of the new method is also proposed.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/5.0064889</identifier><identifier>PMID: 34998329</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Approximation ; Charge transfer ; Clusters ; Excitation ; Perturbation theory ; Physics ; Similarity</subject><ispartof>The Journal of chemical physics, 2022-01, Vol.156 (1), p.014110-014110</ispartof><rights>Author(s)</rights><rights>2022 Author(s). Published under an exclusive license by AIP Publishing.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c383t-7dfdf48f55dda56af687dbb6eac0d736f366b92b5cbaf20c62d4cf09a2da18ff3</citedby><cites>FETCH-LOGICAL-c383t-7dfdf48f55dda56af687dbb6eac0d736f366b92b5cbaf20c62d4cf09a2da18ff3</cites><orcidid>0000-0001-7604-1501 ; 0000-0002-6686-582X ; 000000026686582X ; 0000000176041501</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/10.1063/5.0064889$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>314,780,784,794,4510,27923,27924,76155</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/34998329$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Haldar, Soumi</creatorcontrib><creatorcontrib>Mukhopadhyay, Tamoghna</creatorcontrib><creatorcontrib>Dutta, Achintya Kumar</creatorcontrib><title>A similarity transformed second-order approximate coupled cluster method for the excited states: Theory, implementation, and benchmark</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>We present a novel and cost-effective approach of using a second similarity transformation of the Hamiltonian to include the missing higher-order terms in the second-order approximate coupled cluster singles and doubles (CC2) model. The performance of the newly developed ST-EOM-CC2 model has been investigated for the calculation of excitation energies of valence, Rydberg, and charge-transfer excited states. The method shows significant improvement in the excitation energies of Rydberg and charge-transfer excited states as compared to the conventional CC2 method while retaining the good performance of the latter for the valence excited state. This method retains the charge-transfer separability of the charge-transfer excited states, which is a significant advantage over the traditional CC2 method. A second order many-body perturbation theory variant of the new method is also proposed.</description><subject>Approximation</subject><subject>Charge transfer</subject><subject>Clusters</subject><subject>Excitation</subject><subject>Perturbation theory</subject><subject>Physics</subject><subject>Similarity</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp90ctKxDAUBuAgio6XhS8gATcqVpOmSRN3It5AcKPrkubCVNumJqk4L-Bzm3FGBUFXgeQ7h5z_ALCL0QlGjJzSE4RYwblYAROMuMhKJtAqmCCU40wwxDbAZghPCCFc5sU62CCFEJzkYgLez2FouqaVvokzGL3sg3W-MxoGo1yvM-e18VAOg3dvTSejgcqNQ5uAascQ01tn4tRpmMpgnBpo3lQT5_Ux4XAGH6bG-dkxbLpU1Zk-XTeuP4ay17A2vZp20j9vgzUr22B2lucWeLy6fLi4ye7ur28vzu8yRTiJWamttgW3lGotKZOW8VLXNTNSIV0SZgljtchrqmppc6RYrgtlkZC5lphbS7bAwaJvGudlNCFWXROUaVvZGzeGKmeYU4wZJYnu_6JPbvR9-t1csbIQnBZJHS6U8i4Eb2w1-BSTn1UYVfPlVLRaLifZvWXHsU4Jf8uvbSRwtAAhRfgZ07_d_sSvzv_AatCWfACd-6kk</recordid><startdate>20220107</startdate><enddate>20220107</enddate><creator>Haldar, Soumi</creator><creator>Mukhopadhyay, Tamoghna</creator><creator>Dutta, Achintya Kumar</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/0000-0001-7604-1501</orcidid><orcidid>https://orcid.org/0000-0002-6686-582X</orcidid><orcidid>https://orcid.org/000000026686582X</orcidid><orcidid>https://orcid.org/0000000176041501</orcidid></search><sort><creationdate>20220107</creationdate><title>A similarity transformed second-order approximate coupled cluster method for the excited states: Theory, implementation, and benchmark</title><author>Haldar, Soumi ; Mukhopadhyay, Tamoghna ; Dutta, Achintya Kumar</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c383t-7dfdf48f55dda56af687dbb6eac0d736f366b92b5cbaf20c62d4cf09a2da18ff3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Approximation</topic><topic>Charge transfer</topic><topic>Clusters</topic><topic>Excitation</topic><topic>Perturbation theory</topic><topic>Physics</topic><topic>Similarity</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Haldar, Soumi</creatorcontrib><creatorcontrib>Mukhopadhyay, Tamoghna</creatorcontrib><creatorcontrib>Dutta, Achintya Kumar</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>Haldar, Soumi</au><au>Mukhopadhyay, Tamoghna</au><au>Dutta, Achintya Kumar</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A similarity transformed second-order approximate coupled cluster method for the excited states: Theory, implementation, and benchmark</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2022-01-07</date><risdate>2022</risdate><volume>156</volume><issue>1</issue><spage>014110</spage><epage>014110</epage><pages>014110-014110</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>We present a novel and cost-effective approach of using a second similarity transformation of the Hamiltonian to include the missing higher-order terms in the second-order approximate coupled cluster singles and doubles (CC2) model. The performance of the newly developed ST-EOM-CC2 model has been investigated for the calculation of excitation energies of valence, Rydberg, and charge-transfer excited states. The method shows significant improvement in the excitation energies of Rydberg and charge-transfer excited states as compared to the conventional CC2 method while retaining the good performance of the latter for the valence excited state. This method retains the charge-transfer separability of the charge-transfer excited states, which is a significant advantage over the traditional CC2 method. A second order many-body perturbation theory variant of the new method is also proposed.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>34998329</pmid><doi>10.1063/5.0064889</doi><tpages>14</tpages><orcidid>https://orcid.org/0000-0001-7604-1501</orcidid><orcidid>https://orcid.org/0000-0002-6686-582X</orcidid><orcidid>https://orcid.org/000000026686582X</orcidid><orcidid>https://orcid.org/0000000176041501</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 2022-01, Vol.156 (1), p.014110-014110 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_proquest_journals_2616749854 |
| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Approximation Charge transfer Clusters Excitation Perturbation theory Physics Similarity |
| title | A similarity transformed second-order approximate coupled cluster method for the excited states: Theory, implementation, and benchmark |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-10T21%3A42%3A00IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_pubme&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=A%20similarity%20transformed%20second-order%20approximate%20coupled%20cluster%20method%20for%20the%20excited%20states:%20Theory,%20implementation,%20and%20benchmark&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Haldar,%20Soumi&rft.date=2022-01-07&rft.volume=156&rft.issue=1&rft.spage=014110&rft.epage=014110&rft.pages=014110-014110&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/5.0064889&rft_dat=%3Cproquest_pubme%3E2618511653%3C/proquest_pubme%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2616749854&rft_id=info:pmid/34998329&rfr_iscdi=true |