| Literature DB >> 17155798 |
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