{"title":"来自 GW 和 Hartree-Fock 理论的分子电离能校正:极化性、屏蔽和自能顶点校正","authors":"Charles H. Patterson","doi":"10.1021/acs.jctc.4c01274","DOIUrl":null,"url":null,"abstract":"In our article, (1) eqs 20 to 22 should contain a double sum over indices <i>i</i>, <i>a</i> and <i>i</i>′, <i>a</i>′ and not a single sum over <i>a</i>, <i>i</i>, as originally shown. Also the indices <i>i</i> and <i>a</i> in the factors ⟨<i>na</i>∥<i>ji</i>⟩ in the second terms of these equations were exchanged. The corrected equations are The code used in the original article (1) is consistent with eqs 1 to 3 above, and the results of the work are not affected by these errors. This article references 1 other publications. This article has not yet been cited by other publications.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"2 1","pages":""},"PeriodicalIF":5.5000,"publicationDate":"2024-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Correction to Molecular Ionization Energies from GW and Hartree–Fock Theory: Polarizability, Screening and Self-Energy Vertex Corrections\",\"authors\":\"Charles H. Patterson\",\"doi\":\"10.1021/acs.jctc.4c01274\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In our article, (1) eqs 20 to 22 should contain a double sum over indices <i>i</i>, <i>a</i> and <i>i</i>′, <i>a</i>′ and not a single sum over <i>a</i>, <i>i</i>, as originally shown. Also the indices <i>i</i> and <i>a</i> in the factors ⟨<i>na</i>∥<i>ji</i>⟩ in the second terms of these equations were exchanged. The corrected equations are The code used in the original article (1) is consistent with eqs 1 to 3 above, and the results of the work are not affected by these errors. This article references 1 other publications. This article has not yet been cited by other publications.\",\"PeriodicalId\":45,\"journal\":{\"name\":\"Journal of Chemical Theory and Computation\",\"volume\":\"2 1\",\"pages\":\"\"},\"PeriodicalIF\":5.5000,\"publicationDate\":\"2024-10-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Theory and Computation\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1021/acs.jctc.4c01274\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Theory and Computation","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acs.jctc.4c01274","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Correction to Molecular Ionization Energies from GW and Hartree–Fock Theory: Polarizability, Screening and Self-Energy Vertex Corrections
In our article, (1) eqs 20 to 22 should contain a double sum over indices i, a and i′, a′ and not a single sum over a, i, as originally shown. Also the indices i and a in the factors ⟨na∥ji⟩ in the second terms of these equations were exchanged. The corrected equations are The code used in the original article (1) is consistent with eqs 1 to 3 above, and the results of the work are not affected by these errors. This article references 1 other publications. This article has not yet been cited by other publications.
期刊介绍:
The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.