Proof of finiteness of Kohn-Sham theory electron interaction potential at the nucleus of atoms

被引：0
作者：
Qian, ZX
Sahni, V
机构：
[1] CUNY Grad Sch & Univ Ctr, New York, NY 10016 USA
[2] CUNY Brooklyn Coll, Dept Phys, Brooklyn, NY 11210 USA
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2000年 / 79卷 / 04期
关键词：
density functional theory; local effective potential;
D O I：
10.1002/1097-461X(2000)79:4<205::AID-QUA1>3.3.CO;2-P
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：
We employ Kato's theorem to prove that the electron interaction potential of Kohn-Sham density functional theory is finite at the nucleus of spherically symmetric and sphericalized atoms and ions. Therefore, this finiteness is a direct consequence of the electron-nucleus cusp condition for the density. (C) 2000 John Wiley & Sons, Inc. Int J Quantum Chem 79: 205-208, 2000.
引用
收藏
页码：205 / 208
页数：4
相关论文
共 33 条
[1]   EXACT RESULTS FOR THE CHARGE AND SPIN-DENSITIES, EXCHANGE-CORRELATION POTENTIALS, AND DENSITY-FUNCTIONAL EIGENVALUES [J].
ALMBLADH, CO ;
VONBARTH, U .
PHYSICAL REVIEW B, 1985, 31 (06) :3231-3244
[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]   EXCHANGE-CORRELATION POTENTIAL FOR SMALL ATOMS [J].
CHEN, JQ ;
ESQUIVEL, RO ;
STOTT, MJ .
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1994, 69 (05) :1001-1009
[4]   THE CORRELATION POTENTIAL FOR 2-ELECTRON ATOMIC IONS [J].
DAVIDSON, ER .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1990, 37 (06) :811-819
[5]  
Dreizler R.M., 1990, Density Functional Theory
[6]  
FILIPPI C, 1996, RECENT DEV APPL DENS
[7]  
Froese Fischer C., 1977, The Hartree-Fock Method for Atoms: A Numerical Approach
[8]   QUANTUM-MECHANICAL INTERPRETATION OF THE EXCHANGE-CORRELATION POTENTIAL OF KOHN-SHAM DENSITY-FUNCTIONAL THEORY [J].
HARBOLA, MK ;
SAHNI, V .
PHYSICAL REVIEW LETTERS, 1989, 62 (05) :489-492
[9]  
Hartree D, 1957, CALCULATION ATOMIC S
[10]   INHOMOGENEOUS ELECTRON-GAS [J].
RAJAGOPAL, AK ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919
1234