CONSTRUCTION OF EXACT KOHN-SHAM ORBITALS FROM A GIVEN ELECTRON-DENSITY

被引：123

作者：

WANG, Y

PARR, RG

机构：

[1] Department of Chemistry, University of North Carolina, Chapel Hill

来源：

PHYSICAL REVIEW A | 1993年 / 47卷 / 03期

关键词：

D O I：

10.1103/PhysRevA.47.R1591

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

This paper prescribes an orbital construction of the exact local effective potential in the Kohn-Sham self-consistent equations, so that from a given electron density the corresponding exact Kohn-Sham potential and orbitals may be found self-consistently. It also shows the convergence of the method if the system is v representable.

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页码：R1591 / R1593

页数：3

相关论文

共 18 条

[1] ACCURACY OF THE HARTREE-FOCK AND LOCAL DENSITY APPROXIMATIONS FOR ELECTRON-DENSITIES - A STUDY FOR LIGHT-ATOMS [J].

ALMBLADH, CC ;

EKENBERG, U ;

PEDROZA, AC .

PHYSICA SCRIPTA, 1983, 28 (03) :389-393

[2] DENSITY-FUNCTIONAL EXCHANGE-CORRELATION POTENTIALS AND ORBITAL EIGENVALUES FOR LIGHT-ATOMS [J].

ALMBLADH, CO ;

PEDROZA, AC .

PHYSICAL REVIEW A, 1984, 29 (05) :2322-2330

[3] DENSITY-FUNCTIONAL THEORY FOR 2 NONINTERACTING SPINLESS FERMIONS [J].

ARYASETIAWAN, F ;

STOTT, MJ .

PHYSICAL REVIEW B, 1986, 34 (06) :4401-4404

[4] EFFECTIVE POTENTIALS IN DENSITY-FUNCTIONAL THEORY [J].

ARYASETIAWAN, F ;

STOTT, MJ .

PHYSICAL REVIEW B, 1988, 38 (05) :2974-2987

[5] ACCURATE ELECTRON-DENSITY AND ONE-ELECTRON PROPERTIES FOR THE BERYLLIUM ATOM [J].

ESQUIVEL, RO ;

BUNGE, AV .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1987, 32 (03) :295-312

[6] KOHN-SHAM POTENTIALS AND WAVE-FUNCTIONS FROM ELECTRON-DENSITIES [J].

GORLING, A .

PHYSICAL REVIEW A, 1992, 46 (07) :3753-3757

[7] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[8] CONSTRUCTION OF THE PAULI POTENTIAL, PAULI ENERGY, AND EFFECTIVE POTENTIAL FROM THE ELECTRON-DENSITY [J].

HOLAS, A ;

MARCH, NH .

PHYSICAL REVIEW A, 1991, 44 (09) :5521-5536

[9] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[10] ONE-BODY POTENTIAL-THEORY IN TERMS OF THE PHASE OF WAVE-FUNCTIONS FOR THE GROUND-STATE OF THE BE ATOM [J].

NAGY, A ;

MARCH, NH .

PHYSICAL REVIEW A, 1989, 39 (11) :5512-5514