Literature DB >> 17155798

Relevance of the slowly varying electron gas to atoms, molecules, and solids.

John P Perdew1, Lucian A Constantin, Espen Sagvolden, Kieron Burke.   

Abstract

We present a Thomas-Fermi-inspired density scaling under which electron densities of atomic, molecular, or condensed matter become both large and slowly varying, so that semiclassical approximations and second-order density gradient expansions are asymptotically exact for the kinetic and exchange energies. Thus, even for atoms and molecules, density-functional approximations should recover the universal second-order gradient expansions in this limit. We also explain why common generalized gradient approximations for exchange do not.

Year:  2006        PMID: 17155798     DOI: 10.1103/PhysRevLett.97.223002

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  2 in total

1.  Semilocal density functional obeying a strongly tightened bound for exchange.

Authors:  Jianwei Sun; John P Perdew; Adrienn Ruzsinszky
Journal:  Proc Natl Acad Sci U S A       Date:  2015-01-05       Impact factor: 11.205

2.  Gradient Expansions for the Large-Coupling Strength Limit of the Møller-Plesset Adiabatic Connection.

Authors:  Timothy J Daas; Derk P Kooi; Arthur J A F Grooteman; Michael Seidl; Paola Gori-Giorgi
Journal:  J Chem Theory Comput       Date:  2022-02-18       Impact factor: 6.006

  2 in total

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