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

被引:98
作者
Perdew, John P. [1 ]
Constantin, Lucian A.
Sagvolden, Espen
Burke, Kieron
机构
[1] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA
[2] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA
[3] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA
关键词
GENERALIZED GRADIENT APPROXIMATION; THOMAS-FERMI MODEL; ENERGY;
D O I
10.1103/PhysRevLett.97.223002
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
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.
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页数:4
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