Closed-form expression relating the second-order component of the density functional theory correlation energy to its functional derivative

被引:8
作者
Ivanov, S [1 ]
Lopez-Boada, R
Görling, A
Levy, M
机构
[1] Tulane Univ, Dept Chem, New Orleans, LA 70118 USA
[2] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA
[3] Inst Venezolano Invest Cient, Ctr Quim, Caracas 1020A, Venezuela
[4] Tech Univ Munich, Lehrstuhl Theoret Chem, D-85747 Garching, Germany
关键词
D O I
10.1063/1.477269
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
For helping to improve approximations to the density-functional exchange-correlation energy, E-xc[n], and its functional derivative, the difference between the second-order component of the correlation energy, E-c((2))[n], and the integral integral drv(c)((2))([n];r)n(r), involving its functional derivative, v(c)((2))([n];r), is given in terms of only the occupied Kohn-Sham orbitals and the exchange potential. The quantity 2E(c)((2))[n] is especially significant because it is the initial slope in the adiabatic connection formula for E-xc[n]. The analytic expression for 2E(c)((2))[n] -integral drv(c)((2))([n];r)n(r) is obtained for any spherically symmetric two-electron test density. Numerical examples are presented. (C) 1998 American Institute of Physics. [S0021-9606(98)02135-7].
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页码:6280 / 6286
页数:7
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