Converging many-body correlation energies by means of sequence extrapolation
We present an extrapolation scheme for the correlation energy in many-body theory that requires only a relatively small fraction of the orbitals spanning the virtual space but recovers nearly the whole dynamic correlation energy, independently of the single- or multi-reference nature of the problem....
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Veröffentlicht in: | The Journal of chemical physics 2018-01, Vol.148 (3), p.034107-034107 |
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container_issue | 3 |
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container_title | The Journal of chemical physics |
container_volume | 148 |
creator | Segarra-Martí, J. Garavelli, M. Aquilante, F. |
description | We present an extrapolation scheme for the correlation energy in many-body theory that
requires only a relatively small fraction of the orbitals spanning the virtual space but
recovers nearly the whole dynamic correlation energy, independently of the single- or
multi-reference nature of the problem. Applications to both ground-state chemistry and
photochemistry are discussed that clearly show how such an extrapolation scheme can be
used to overcome the scaling walls in ab initio quantum chemistry arising
from the sheer number of molecular orbitals needed for very accurate calculations. |
doi_str_mv | 10.1063/1.5000783 |
format | Article |
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requires only a relatively small fraction of the orbitals spanning the virtual space but
recovers nearly the whole dynamic correlation energy, independently of the single- or
multi-reference nature of the problem. Applications to both ground-state chemistry and
photochemistry are discussed that clearly show how such an extrapolation scheme can be
used to overcome the scaling walls in ab initio quantum chemistry arising
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requires only a relatively small fraction of the orbitals spanning the virtual space but
recovers nearly the whole dynamic correlation energy, independently of the single- or
multi-reference nature of the problem. Applications to both ground-state chemistry and
photochemistry are discussed that clearly show how such an extrapolation scheme can be
used to overcome the scaling walls in ab initio quantum chemistry arising
from the sheer number of molecular orbitals needed for very accurate calculations.</description><subject>Chemical Sciences</subject><subject>or physical chemistry</subject><subject>Theoretical and</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp9kEtLw0AQgBdRbK0e_AOSowqpO3ns41iKLwh40fOy2U5qJNmtu2kx_97U1nrzNDDz8TF8hFwCnQJl6R1Mc0opF-kRGQMVMuZM0mMypjSBWDLKRuQshI-BAZ5kp2SUyDRPOM_HpJg7u0G_rO0yarXt49It-sg477HRXe1shHZ7xhCVfdSitiFyVRTwc43WYIRfndcrt2PPyUmlm4AX-zkhbw_3r_OnuHh5fJ7PitikQnZxxsqkFCnkqU6yYcJCciqwNEKWrNLAEXKWATUlx6TKKFDMERjnpgLBmEwn5GbnfdeNWvm61b5XTtfqaVao7Y6CkAwg2cDAXu_YlXfDz6FTbR0MNo226NZBgRRSAgzWP63xLgSP1cENVG1DK1D70AN7tdeuyxYXB_K37ADc7oBg6u6nzj-2b5uig5U</recordid><startdate>20180121</startdate><enddate>20180121</enddate><creator>Segarra-Martí, J.</creator><creator>Garavelli, M.</creator><creator>Aquilante, F.</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>1XC</scope><orcidid>https://orcid.org/0000-0003-4422-3938</orcidid><orcidid>https://orcid.org/0000-0002-2076-3406</orcidid><orcidid>https://orcid.org/0000-0002-0796-289X</orcidid><orcidid>https://orcid.org/000000020796289X</orcidid><orcidid>https://orcid.org/0000000344223938</orcidid><orcidid>https://orcid.org/0000000220763406</orcidid></search><sort><creationdate>20180121</creationdate><title>Converging many-body correlation energies by means of sequence extrapolation</title><author>Segarra-Martí, J. ; Garavelli, M. ; Aquilante, F.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c389t-46b2b83153a248311d9708ebc89b6fa17e156410cb7e2f4010e5e1677cf186693</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Chemical Sciences</topic><topic>or physical chemistry</topic><topic>Theoretical and</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Segarra-Martí, J.</creatorcontrib><creatorcontrib>Garavelli, M.</creatorcontrib><creatorcontrib>Aquilante, F.</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Hyper Article en Ligne (HAL)</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Segarra-Martí, J.</au><au>Garavelli, M.</au><au>Aquilante, F.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Converging many-body correlation energies by means of sequence extrapolation</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2018-01-21</date><risdate>2018</risdate><volume>148</volume><issue>3</issue><spage>034107</spage><epage>034107</epage><pages>034107-034107</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>We present an extrapolation scheme for the correlation energy in many-body theory that
requires only a relatively small fraction of the orbitals spanning the virtual space but
recovers nearly the whole dynamic correlation energy, independently of the single- or
multi-reference nature of the problem. Applications to both ground-state chemistry and
photochemistry are discussed that clearly show how such an extrapolation scheme can be
used to overcome the scaling walls in ab initio quantum chemistry arising
from the sheer number of molecular orbitals needed for very accurate calculations.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>29352775</pmid><doi>10.1063/1.5000783</doi><tpages>9</tpages><orcidid>https://orcid.org/0000-0003-4422-3938</orcidid><orcidid>https://orcid.org/0000-0002-2076-3406</orcidid><orcidid>https://orcid.org/0000-0002-0796-289X</orcidid><orcidid>https://orcid.org/000000020796289X</orcidid><orcidid>https://orcid.org/0000000344223938</orcidid><orcidid>https://orcid.org/0000000220763406</orcidid><oa>free_for_read</oa></addata></record> |
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source | AIP Journals Complete; Alma/SFX Local Collection |
subjects | Chemical Sciences or physical chemistry Theoretical and |
title | Converging many-body correlation energies by means of sequence extrapolation |
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