Spin structure and properties of the correlation matrices corresponding to pure spin states: Controlling the S-representability of these matrices
In this paper we investigate the S‐representability conditions that a two‐body correlation matrix must satisfy when the N‐electron system is in a given pure spin state. To purify a trial two‐body correlation matrix, the N‐ and S‐representability conditions are combined in a computational procedure f...
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| Veröffentlicht in: | International journal of quantum chemistry 2005, Vol.102 (5), p.629-644 |
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| container_title | International journal of quantum chemistry |
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| creator | Alcoba, D. R. Valdemoro, C. |
| description | In this paper we investigate the S‐representability conditions that a two‐body correlation matrix must satisfy when the N‐electron system is in a given pure spin state. To purify a trial two‐body correlation matrix, the N‐ and S‐representability conditions are combined in a computational procedure for singlet states. This procedure is tested in two calculations on a molecular system and the results are discussed. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 |
| doi_str_mv | 10.1002/qua.20487 |
| format | Article |
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R.</creatorcontrib><creatorcontrib>Valdemoro, C.</creatorcontrib><title>Spin structure and properties of the correlation matrices corresponding to pure spin states: Controlling the S-representability of these matrices</title><title>International journal of quantum chemistry</title><addtitle>Int. J. Quantum Chem</addtitle><description>In this paper we investigate the S‐representability conditions that a two‐body correlation matrix must satisfy when the N‐electron system is in a given pure spin state. To purify a trial two‐body correlation matrix, the N‐ and S‐representability conditions are combined in a computational procedure for singlet states. This procedure is tested in two calculations on a molecular system and the results are discussed. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005</description><subject>correlation matrix</subject><subject>N-representability problem</subject><subject>reduced density matrix</subject><subject>S-representability problem</subject><issn>0020-7608</issn><issn>1097-461X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><recordid>eNp1kM1OwzAQhC0EEqVw4A185RC6jvPLraqggEoRlApuluPYYEjjYLuCPgZvTNqU3rjsSjsz30qD0CmBcwIQDj6X_DyEKEv3UI9AngZRQl72Ua_VIEgTyA7RkXPvAJDQJO2hn1mja-y8XQq_tBLzusSNNY20XkuHjcL-TWJhrJUV99rUeMG91aLVNkfXmLrU9Sv2BjdrgOt43Et3gUem9tZU1cbQcmaBlU0bkrXnha60X20_OLnjHqMDxSsnT7a7j-ZXl0-j62ByP74ZDSeBoJCmAcm5ojSCjBcibkcmCxXHQCgtIkGjLFNxrgqiiAi5CjmJy5IDxELRPJZcZrSPzjqusMY5KxVrrF5wu2IE2LpL1nbJNl223kHn_dKVXP1vZA_z4V8i6BLaefm9S3D7wZKUpjF7no7ZY3h7l09HwHL6C8uuih8</recordid><startdate>2005</startdate><enddate>2005</enddate><creator>Alcoba, D. 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| identifier | ISSN: 0020-7608 |
| ispartof | International journal of quantum chemistry, 2005, Vol.102 (5), p.629-644 |
| issn | 0020-7608 1097-461X |
| language | eng |
| recordid | cdi_crossref_primary_10_1002_qua_20487 |
| source | Wiley Online Library All Journals |
| subjects | correlation matrix N-representability problem reduced density matrix S-representability problem |
| title | Spin structure and properties of the correlation matrices corresponding to pure spin states: Controlling the S-representability of these matrices |
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