Nonlocal van der Waals Density Functional Made Simple

被引:320
|
作者
Vydrov, Oleg A. [1 ]
Van Voorhis, Troy [1 ]
机构
[1] MIT, Dept Chem, Cambridge, MA 02139 USA
关键词
RARE-GAS ATOMS; NONCOVALENT INTERACTIONS; CORRELATION-ENERGY; ELECTRON-GAS; APPROXIMATION; STATES;
D O I
10.1103/PhysRevLett.103.063004
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We derive a nonlocal correlation functional that adequately describes van der Waals interactions not only in the asymptotic long-range regime but also at short range. Unlike its precursor, developed by Langreth, Lundqvist, and co-workers, the new functional has a simple analytic form, finite for all interelectron separations, well behaved in the slowly varying density limit, and generalized to spin-polarized systems.
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页数:4
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