{"title":"Operator Formalism for Noncollinear Functionals in the Multicollinear Approach","authors":"Xiaoyu Zhang*, and , Taoni Bao, ","doi":"10.1021/acs.jctc.5c01305","DOIUrl":null,"url":null,"abstract":"<p >Accurate modeling of spin–orbit coupling and noncollinear magnetism requires noncollinear density functionals within the two-component generalized Kohn–Sham framework, yet constructing and implementing noncollinear functionals remains challenging. Recently, a well-defined methodology called the multicollinear approach was proposed to extend collinear functionals into noncollinear ones. While previous research focuses on its matrix representation, the present work derives its operator formalism. We implement these new equations in our noncollinear functional ensemble named NCXC, which is expected to facilitate compatibility with most DFT software packages. Since the multicollinear approach was proposed for solving nonphysical properties and mathematical singularities in noncollinear functionals, we validate its accuracy in practical periodic systems, including noncollinear magnetism in spin spirals, band structures in topological insulators, and band gaps in semiconducting inorganic materials.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"21 19","pages":"9620–9630"},"PeriodicalIF":5.5000,"publicationDate":"2025-10-02","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://pubs.acs.org/doi/10.1021/acs.jctc.5c01305","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
Accurate modeling of spin–orbit coupling and noncollinear magnetism requires noncollinear density functionals within the two-component generalized Kohn–Sham framework, yet constructing and implementing noncollinear functionals remains challenging. Recently, a well-defined methodology called the multicollinear approach was proposed to extend collinear functionals into noncollinear ones. While previous research focuses on its matrix representation, the present work derives its operator formalism. We implement these new equations in our noncollinear functional ensemble named NCXC, which is expected to facilitate compatibility with most DFT software packages. Since the multicollinear approach was proposed for solving nonphysical properties and mathematical singularities in noncollinear functionals, we validate its accuracy in practical periodic systems, including noncollinear magnetism in spin spirals, band structures in topological insulators, and band gaps in semiconducting inorganic materials.
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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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