期刊
PHYSICAL REVIEW B
卷 61, 期 20, 页码 13431-13437出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.61.13431
关键词
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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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