Investigation of the correlation potential from Kohn-Sham perturbation theory

被引：70

作者：

Bonetti, AF ^{[1
]}

Engel, E ^{[1
]}

Schmid, RN ^{[1
]}

Dreizler, RM ^{[1
]}

机构：

[1] Goethe Univ Frankfurt, Inst Theoret Phys, D-60054 Frankfurt, Germany

来源：

PHYSICAL REVIEW LETTERS | 2001年 / 86卷 / 11期

关键词：

D O I：

10.1103/PhysRevLett.86.2241

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Perturbation theory on the basis of the Kohn-Sham Hamiltonian leads to an implicit density functional for the correlation energy E-c. In this contribution we investigate the corresponding correlation potential v(c). It is shown that for finite systems the v(c) obtained by direct application of the optimized potential method diverges in the asymptotic region. The presence of unoccupied states, inherent in any perturbative form of E-c, is identified as the origin of this unphysical behavior. An approximate variational procedure is developed in order to avoid this difficulty. The potential resulting from this method qualitatively reproduces the shell structure of the exact atomic v(c).

引用

页码：2241 / 2244

页数：4

共 27 条

[1] EXACT RESULTS FOR THE CHARGE AND SPIN-DENSITIES, EXCHANGE-CORRELATION POTENTIALS, AND DENSITY-FUNCTIONAL EIGENVALUES
ALMBLADH, CO
VONBARTH, U
[J]. PHYSICAL REVIEW B, 1985, 31 (06): : 3231 - 3244
[2] Burke K., 1998, Electronic Density FunctionalTheory: Recent Progress and New Directions
[3] ENERGY GAPS AND COHESIVE ENERGY OF GE FROM THE OPTIMIZED EFFECTIVE POTENTIAL
BYLANDER, DM
KLEINMAN, L
[J]. PHYSICAL REVIEW LETTERS, 1995, 74 (18) : 3660 - 3663
[4] APPROXIMATE CALCULATION OF CORRELATION ENERGY FOR CLOSED SHELLS
COLLE, R
SALVETTI, O
[J]. THEORETICA CHIMICA ACTA, 1975, 37 (04): : 329 - 334
[5] Dreizler R.M., 1990, Density Functional Theory
[6] van der Waals bonds in density-functional theory -: art. no. 032502
Engel, E
Höck, A
Dreizler, RM
[J]. PHYSICAL REVIEW A, 2000, 61 (03): : 5
[7] Relativistic optimized-potential method: Exact transverse exchange and Moller-Plesset-based correlation potential
Engel, E
Bonetti, AF
Keller, S
Andrejkovics, I
Dreizler, RM
[J]. PHYSICAL REVIEW A, 1998, 58 (02): : 964 - 992
[8] Engel E, 1999, J COMPUT CHEM, V20, P31, DOI 10.1002/(SICI)1096-987X(19990115)20:1<31::AID-JCC6>3.0.CO
[9] 2-P
[10] ASYMPTOTIC PROPERTIES OF THE EXCHANGE ENERGY DENSITY AND THE EXCHANGE POTENTIAL OF FINITE SYSTEMS - RELEVANCE FOR GENERALIZED GRADIENT APPROXIMATIONS
ENGEL, E
CHEVARY, JA
MACDONALD, LD
VOSKO, SH
[J]. ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1992, 23 (01): : 7 - 14

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