{"title":"Effective Hamiltonians from Spin-Adapted Configuration Interaction.","authors":"Arta A Safari, Nikolay A Bogdanov","doi":"10.1021/acs.jctc.4c01380","DOIUrl":null,"url":null,"abstract":"<p><p>A generalized extraction procedure for magnetic interactions using effective Hamiltonians is presented that is applicable to systems with more than two sites featuring local spins <i>S</i><sub><i>i</i></sub> ≥ 1. To this end, closed, nonrecursive expressions pertaining to chains of arbitrary equal spins are derived with the graphical method of angular momentum. The method is illustrated by extracting magnetic couplings from ab initio calculations on a [CaMn<sub>3</sub><sup>(IV)</sup>O<sub>4</sub>] cubane. An extension to nonsequential coupling schemes proves conducive to expressing additional symmetries of certain spin Hamiltonians.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":" ","pages":""},"PeriodicalIF":5.7000,"publicationDate":"2025-01-08","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.4c01380","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
A generalized extraction procedure for magnetic interactions using effective Hamiltonians is presented that is applicable to systems with more than two sites featuring local spins Si ≥ 1. To this end, closed, nonrecursive expressions pertaining to chains of arbitrary equal spins are derived with the graphical method of angular momentum. The method is illustrated by extracting magnetic couplings from ab initio calculations on a [CaMn3(IV)O4] cubane. An extension to nonsequential coupling schemes proves conducive to expressing additional symmetries of certain spin Hamiltonians.
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Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere.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.
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