Electron correlation energies from scaled exchange-correlation kernels: Importance of spatial versus temporal nonlocality

被引:111
作者
Lein, M
Gross, EKU
Perdew, JP
机构
[1] Univ Wurzburg, Inst Theoret Phys, D-97074 Wurzburg, Germany
[2] Univ Wurzburg, Inst Chem Phys, D-97074 Wurzburg, Germany
[3] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA
[4] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA
关键词
D O I
10.1103/PhysRevB.61.13431
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Within density functional theory, a coordinate-scaling relation for the coupling-constant dependence of the exchange-correlation kernel f(xc)(r,r';omega) is utilized to express the correlation energy of a many-electron system in terms of f(xc). As a test of several of the available approximations for the exchange-correlation kernal, or equivalently the local-field factor, we calculate the uniform-gas correlation energy. While the random phase approximation (f(xc) = 0) makes the correlation energy per electron too negative by about: 0.5 eV, the adiabatic local-density approximation [f(xc) = f(xc)(q = 0,omega =; 0)] makes a comparable error in the opposite direction. The adiabatic nonlocal approximation [f(xc) = f(xc)(q, omega = 0)] reduces this error to about 0.1 eV, and inclusion of the full frequency dependence [f(xc) = f(xc)(q,omega)] in an approximate parametrization reduces it further to less tl;an 0.02 eV. We also report the wave-vector analysis and the imaginary-frequency analysis of the correlation energy for each choice of kernel.
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页码:13431 / 13437
页数:7
相关论文
共 59 条
[1]   COMMENTS ON STATIC DIELECTRIC FUNCTION OF JELLIUM [J].
BROSENS, F ;
LEMMENS, LF ;
DEVREESE, JT .
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1977, 81 (02) :551-556
[2]  
BURKE K, COMMUNICATION
[3]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[4]   Analytical expressions for the local-held factor G(q) and the exchange-correlation kernel Kxc(r) of the homogeneous electron gas [J].
Corradini, M ;
Del Sole, R ;
Onida, G ;
Palummo, M .
PHYSICAL REVIEW B, 1998, 57 (23) :14569-14571
[5]   DYNAMIC LOCAL-FIELD FACTOR IN THE RESPONSE FUNCTION OF AN ELECTRON-GAS [J].
DABROWSKI, B .
PHYSICAL REVIEW B, 1986, 34 (08) :4989-4995
[6]   DIELECTRIC FUNCTION OF THE ELECTRON-GAS WITH DYNAMICAL-EXCHANGE DECOUPLING .1. ANALYTICAL TREATMENT [J].
DEVREESE, JT ;
BROSENS, F ;
LEMMENS, LF .
PHYSICAL REVIEW B, 1980, 21 (04) :1349-1362
[7]   Successful test of a seamless van der Waals density functional [J].
Dobson, JF ;
Wang, J .
PHYSICAL REVIEW LETTERS, 1999, 82 (10) :2123-2126
[8]   Constraint satisfaction in local and gradient susceptibility approximations: Application to a van der Waals density functional [J].
Dobson, JF ;
Dinte, BP .
PHYSICAL REVIEW LETTERS, 1996, 76 (11) :1780-1783
[9]  
DREIZLER RM, 1990, DENISTY FUNCTIONAL T
[10]   WAVE-VECTOR DEPENDENCE OF THE EXCHANGE CONTRIBUTION TO THE ELECTRON-GAS RESPONSE FUNCTIONS - AN ANALYTIC DERIVATION [J].
ENGEL, E ;
VOSKO, SH .
PHYSICAL REVIEW B, 1990, 42 (08) :4940-4953