Making the random phase approximation to electronic correlation accurate

被引:228
作者
Grueneis, Andreas [1 ]
Marsman, Martijn
Harl, Judith
Schimka, Laurids
Kresse, Georg
机构
[1] Univ Vienna, Fac Phys, A-1090 Vienna, Austria
关键词
CORRELATION ENERGY; GROUND-STATE; GAS; EXCHANGE; MOLECULES; SURFACE;
D O I
10.1063/1.3250347
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We show that the inclusion of second-order screened exchange to the random phase approximation allows for an accurate description of electronic correlation in atoms and solids clearly surpassing the random phase approximation, but not yet approaching chemical accuracy. From a fundamental point of view, the method is self-correlation free for one-electron systems. From a practical point of view, the approach yields correlation energies for atoms, as well as for the jellium electron gas within a few kcal/mol of exact values, atomization energies within typically 2-3 kcal/mol of experiment, and excellent lattice constants for ionic and covalently bonded solids (0.2% error). The computational complexity is only O(N-5), comparable to canonical second-order Moller-Plesset perturbation theory, which should allow for routine calculations on many systems. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3250347]
引用
收藏
页数:5
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