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Comparison of Green’s functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD)
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the procedure of a self-consistent SFT calculation in detail and perf...
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Published in: | The Journal of chemical physics 2018-06, Vol.148 (22), p.224103-224103 |
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container_title | The Journal of chemical physics |
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creator | Kosugi, Taichi Nishi, Hirofumi Furukawa, Yoritaka Matsushita, Yu-ichiro |
description | We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the procedure of a self-consistent SFT calculation in detail and perform the calculations for isolated 3d transition metal atoms from V to Cu as a preliminary study. We compare the one-particle Green’s functions obtained in this way and those obtained from the coupled-cluster singles and doubles method. Although the SFT calculation starts from the spin-unpolarized Hartree–Fock state for each of the target systems, the self-consistency loop correctly leads to degenerate spin-polarized ground states. We examine the spectral functions in detail to find their commonalities and differences among the atoms by paying attention to the characteristics of the two approaches. It is demonstrated via the two approaches that calculations based on the density functional theory (DFT) can fail in predicting the orbital energy spectra for spherically symmetric systems. It is found that the two methods are quite reliable and useful beyond DFT. |
doi_str_mv | 10.1063/1.5029535 |
format | article |
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We describe the procedure of a self-consistent SFT calculation in detail and perform the calculations for isolated 3d transition metal atoms from V to Cu as a preliminary study. We compare the one-particle Green’s functions obtained in this way and those obtained from the coupled-cluster singles and doubles method. Although the SFT calculation starts from the spin-unpolarized Hartree–Fock state for each of the target systems, the self-consistency loop correctly leads to degenerate spin-polarized ground states. We examine the spectral functions in detail to find their commonalities and differences among the atoms by paying attention to the characteristics of the two approaches. It is demonstrated via the two approaches that calculations based on the density functional theory (DFT) can fail in predicting the orbital energy spectra for spherically symmetric systems. 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It is found that the two methods are quite reliable and useful beyond DFT.</description><subject>Clusters</subject><subject>Copper</subject><subject>Density functional theory</subject><subject>Electronic structure</subject><subject>Energy spectra</subject><subject>Mathematical analysis</subject><subject>Organic chemistry</subject><subject>Quantum chemistry</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp90c1O3DAQB3ALUZUt7YEXQJa4QKXQcRw76yNKKa2E1EO5R44zhqDEXvxx2FvfoOe-Xp-EpLtw6KEnj-Xf_KXxEHLC4JKB5J_YpYBSCS4OyIrBWhW1VHBIVgAlK5QEeUTexfgIAKwuq7fkqFQKauByRX41ftroMETvqLf0JiC6Pz9_R2qzM2nwbq58oCloF4flTidMeqQ6-SnSHAd3TyOOtkCH4X772jaT9IA-bKl2PTU-b0bsCzPmmDDQpW3E-Pet97lb6vOm-fH54j15Y_UY8cP-PCZ3X67vmq_F7febb83VbWEqVqVCcwBpDdiq5gJtzwCF0HptetS8QyOlQVFLjhXMUljsbM_7TjEhQJmKH5PzXewm-KeMMbXTEA2Oo3boc2xLEJIrAVzN9Owf-uhzmAdc1HrNhZDVEnixUyb4GAPadhOGSYdty6BdltSydr-k2Z7uE3M3Yf8qX7Yyg487EM2Q9PKd_0l7BmC7nEc</recordid><startdate>20180614</startdate><enddate>20180614</enddate><creator>Kosugi, Taichi</creator><creator>Nishi, Hirofumi</creator><creator>Furukawa, Yoritaka</creator><creator>Matsushita, Yu-ichiro</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/0000-0003-3379-3361</orcidid><orcidid>https://orcid.org/0000000333793361</orcidid></search><sort><creationdate>20180614</creationdate><title>Comparison of Green’s functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD)</title><author>Kosugi, Taichi ; Nishi, Hirofumi ; Furukawa, Yoritaka ; Matsushita, Yu-ichiro</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c414t-a3006fc0f4735efd10e55aa8cdea3bec66ce5763e403005febfd3db915509c43</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Clusters</topic><topic>Copper</topic><topic>Density functional theory</topic><topic>Electronic structure</topic><topic>Energy spectra</topic><topic>Mathematical analysis</topic><topic>Organic chemistry</topic><topic>Quantum chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kosugi, Taichi</creatorcontrib><creatorcontrib>Nishi, Hirofumi</creatorcontrib><creatorcontrib>Furukawa, Yoritaka</creatorcontrib><creatorcontrib>Matsushita, Yu-ichiro</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>Kosugi, Taichi</au><au>Nishi, Hirofumi</au><au>Furukawa, Yoritaka</au><au>Matsushita, Yu-ichiro</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Comparison of Green’s functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD)</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2018-06-14</date><risdate>2018</risdate><volume>148</volume><issue>22</issue><spage>224103</spage><epage>224103</epage><pages>224103-224103</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the procedure of a self-consistent SFT calculation in detail and perform the calculations for isolated 3d transition metal atoms from V to Cu as a preliminary study. We compare the one-particle Green’s functions obtained in this way and those obtained from the coupled-cluster singles and doubles method. Although the SFT calculation starts from the spin-unpolarized Hartree–Fock state for each of the target systems, the self-consistency loop correctly leads to degenerate spin-polarized ground states. We examine the spectral functions in detail to find their commonalities and differences among the atoms by paying attention to the characteristics of the two approaches. It is demonstrated via the two approaches that calculations based on the density functional theory (DFT) can fail in predicting the orbital energy spectra for spherically symmetric systems. 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subjects | Clusters Copper Density functional theory Electronic structure Energy spectra Mathematical analysis Organic chemistry Quantum chemistry |
title | Comparison of Green’s functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD) |
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