Semiclassical Neutral Atom as a Reference System in Density Functional Theory

被引：118

作者：

Constantin, Lucian A. ^{[1
]}

Fabiano, E. ^{[2
]}

Laricchia, S. ^{[1
]}

Della Sala, F. ^{[1
,2
]}

机构：

[1] Ctr Biomol Nanotechnol, Ist Italiano Tecnol IIT, I-73010 Arnesano, Italy

[2] CNR, Ist Nanosci, Natl Nanotechnol Lab NNL, I-73100 Lecce, Italy

来源：

PHYSICAL REVIEW LETTERS | 2011年 / 106卷 / 18期

关键词：

GENERALIZED GRADIENT APPROXIMATION; KINETIC-ENERGY; ELECTRON-DENSITY; EXCHANGE; MOLECULES;

D O I：

10.1103/PhysRevLett.106.186406

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We use the asymptotic expansions of the semiclassical neutral atom as a reference system in density functional theory to construct accurate generalized gradient approximations (GGAs) for the exchange-correlation and kinetic energies without any empiricism. These asymptotic functionals are among the most accurate GGAs for molecular systems, perform well for solid state, and overcome current GGA state of the art in frozen density embedding calculations. Our results also provide evidence for the conjointness conjecture between exchange and kinetic energies of atomic systems.

引用

页数：4

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