Expansion of the density-functional energy components Ec and Tc in terms of moments of the electron density

被引:45
作者
Liu, S
Nagy, A
Parr, RG
机构
[1] Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 USA
[2] Univ N Carolina, Dept Biochem & Biophys, Sch Med, Chapel Hill, NC 27599 USA
[3] Lajos Kossuth Univ, Inst Theoret Phys, H-4010 Debrecen, Hungary
来源
PHYSICAL REVIEW A | 1999年 / 59卷 / 02期
关键词
D O I
10.1103/PhysRevA.59.1131
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Starting from known identities in density-functional theory, it is shown that for finite electronic systems the density functionals E-c(lambda)[rho] and T-c(lambda)[rho] can be expanded in terms of powers of the classical moments [x(q)y(r)z(s)rho] of the electron density, with the expansion coefficients of the two series related in a simple way. For neutral atoms and coupling constant lambda=1, two-term universal linear expansions are demonstrated to be reasonably accurate: E-c[rho] = -0.1659[rho]ln Z + 0.000 40[r rho]Z and T-c[rho] = 0.1659[rho]ln Z-0.000 80[r rho]Z, where Z is the atomic number. The factors In Z and Z in these formulas are rationalized. [S1050-2947(99)02702-X].
引用
收藏
页码:1131 / 1134
页数:4
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