{"title":"Deterministic and Faster GW Calculations with a Reduced Number of Valence States: <i>O</i>(<i>N</i><sup>2</sup> ln <i>N</i>) Scaling in the Plane-Waves Formalism.","authors":"Simone Cigagna, Giacomo Menegatti, Paolo Umari","doi":"10.1021/acs.jctc.4c00657","DOIUrl":null,"url":null,"abstract":"<p><p>We introduce a method for reducing the number of valence states entering the calculation of screened the Coulomb interaction <i>W</i> in <i>GW</i> calculations. In this way, denoting with <i>N</i> the generic size of a system, the computational cost is brought from the typical <i>O</i>(<i>N</i><sup>4</sup>) to the more favorable <i>O</i>(<i>N</i><sup>2</sup> ln <i>N</i>). The method becomes effective for large model structures. For enhancing the potentialities of our scheme, we combined it with a linear-response <i>GW</i> approach, which can exploit the symmetries of the simulation cell in direct space. We registered quadratic scaling up to more than thousand atoms with an almost 10-fold speed-up with respect to a standard implementation. Our scheme can be extended to any linear response calculation.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":" ","pages":""},"PeriodicalIF":5.7000,"publicationDate":"2024-11-19","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.4c00657","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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Abstract
We introduce a method for reducing the number of valence states entering the calculation of screened the Coulomb interaction W in GW calculations. In this way, denoting with N the generic size of a system, the computational cost is brought from the typical O(N4) to the more favorable O(N2 ln N). The method becomes effective for large model structures. For enhancing the potentialities of our scheme, we combined it with a linear-response GW approach, which can exploit the symmetries of the simulation cell in direct space. We registered quadratic scaling up to more than thousand atoms with an almost 10-fold speed-up with respect to a standard implementation. Our scheme can be extended to any linear response calculation.
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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