Literature DB >> 25554126

Communication: Testing and using the Lewin-Lieb bounds in density functional theory.

David V Feinblum1, John Kenison2, Kieron Burke1.   

Abstract

Lewin and Lieb have recently proven several new bounds on the exchange-correlation energy that complement the Lieb-Oxford bound. We test these bounds for atoms, for slowly-varying gases, and for Hooke's atom, finding them usually less strict than the Lieb-Oxford bound. However, we also show that, if a generalized gradient approximation is to guarantee satisfaction of the new bounds for all densities, new restrictions on the exchange-correlation enhancement factor are implied.

Entities:  

Year:  2014        PMID: 25554126     DOI: 10.1063/1.4904448

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Terms.

Authors:  Subrata Jana; Szymon Śmiga; Lucian A Constantin; Prasanjit Samal
Journal:  J Chem Theory Comput       Date:  2020-11-18       Impact factor: 6.006

  1 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.