{"title":"Two-Term Asymptotics of the Exchange Energy of the Electron Gas on Symmetric Polytopes in the High-Density Limit","authors":"Thiago Carvalho Corso","doi":"10.1007/s11040-024-09485-w","DOIUrl":null,"url":null,"abstract":"<div><p>We derive a two-term asymptotic expansion for the exchange energy of the free electron gas on strictly tessellating polytopes and fundamental domains of lattices in the thermodynamic limit. This expansion comprises a bulk (volume-dependent) term, the celebrated Dirac exchange, and a novel surface correction stemming from a boundary layer and finite-size effects. Furthermore, we derive analogous two-term asymptotic expansions for semi-local density functionals. By matching the coefficients of these asymptotic expansions, we obtain an integral constraint for semi-local approximations of the exchange energy used in density functional theory.\n</p></div>","PeriodicalId":694,"journal":{"name":"Mathematical Physics, Analysis and Geometry","volume":"27 4","pages":""},"PeriodicalIF":0.9000,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11040-024-09485-w.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Mathematical Physics, Analysis and Geometry","FirstCategoryId":"100","ListUrlMain":"https://link.springer.com/article/10.1007/s11040-024-09485-w","RegionNum":3,"RegionCategory":"数学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATHEMATICS, APPLIED","Score":null,"Total":0}
引用次数: 0
Abstract
We derive a two-term asymptotic expansion for the exchange energy of the free electron gas on strictly tessellating polytopes and fundamental domains of lattices in the thermodynamic limit. This expansion comprises a bulk (volume-dependent) term, the celebrated Dirac exchange, and a novel surface correction stemming from a boundary layer and finite-size effects. Furthermore, we derive analogous two-term asymptotic expansions for semi-local density functionals. By matching the coefficients of these asymptotic expansions, we obtain an integral constraint for semi-local approximations of the exchange energy used in density functional theory.
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MPAG is a peer-reviewed journal organized in sections. Each section is editorially independent and provides a high forum for research articles in the respective areas.
The entire editorial board commits itself to combine the requirements of an accurate and fast refereeing process.
The section on Probability and Statistical Physics focuses on probabilistic models and spatial stochastic processes arising in statistical physics. Examples include: interacting particle systems, non-equilibrium statistical mechanics, integrable probability, random graphs and percolation, critical phenomena and conformal theories. Applications of probability theory and statistical physics to other areas of mathematics, such as analysis (stochastic pde''s), random geometry, combinatorial aspects are also addressed.
The section on Quantum Theory publishes research papers on developments in geometry, probability and analysis that are relevant to quantum theory. Topics that are covered in this section include: classical and algebraic quantum field theories, deformation and geometric quantisation, index theory, Lie algebras and Hopf algebras, non-commutative geometry, spectral theory for quantum systems, disordered quantum systems (Anderson localization, quantum diffusion), many-body quantum physics with applications to condensed matter theory, partial differential equations emerging from quantum theory, quantum lattice systems, topological phases of matter, equilibrium and non-equilibrium quantum statistical mechanics, multiscale analysis, rigorous renormalisation group.
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