Momentum density and its Fourier transform: Relation to the first-order density matrix and some scaling properties

被引:4
作者
Howard, IA
March, NH
Van Doren, VE
机构
[1] Univ Antwerp, RUCA, Dept Phys, B-2020 Antwerp, Belgium
[2] Univ Oxford, Oxford, England
来源
PHYSICAL REVIEW A | 2001年 / 64卷 / 04期
关键词
D O I
10.1103/PhysRevA.64.042509
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Density-functional theory requires knowledge of the kinetic-energy density t(r) in terms of the ground-state density rho (r). Of course, the direct route to total kinetic energy is from the momentum density n(p), which in turn is directly related by Fourier transform to the first-order density matrix gamma (r,r'). Here, an alternative route to calculate the total kinetic energy is explored, via the Fourier transform (n) over tilde (r) of the momentum density n (p). It is shown that (n) over tilde (r) is related to the density matrix gamma through its contracted form integral gamma (r'-r,r')dr'=(n) over tilde (r). As examples, bare Coulomb field and harmonic confinement for arbitrary numbers of closed shells are treated. Finally, a localized potential V(r) embedded in an initially uniform electron gas is considered, but now to low order in a perturbation series in V(r).
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页数:6
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共 24 条
[1]  
Abramowitz M., 1970, HDB MATH FUNCTIONS
[2]   Theory of the work function II. The surface double layer [J].
Bardeen, J .
PHYSICAL REVIEW, 1936, 49 (09) :0653-0663
[3]   FERMI HOLE NEAR A METAL-SURFACE [J].
BROWN, JS ;
BROWN, RC ;
MARCH, NH .
PHYSICS LETTERS A, 1974, A 46 (07) :463-464
[4]   MOMENTA IN ATOMS USING THE THOMAS-FERMI METHOD [J].
COULSON, CA ;
MARCH, NH .
PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1950, 63 (364) :367-374
[5]   THEORETICAL SHAPE OF THE COMPTON PROFILE FOR ATOMS FROM H TO NE [J].
DUNCANSON, WE ;
COULSON, CA .
PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1945, 57 (321) :190-198
[6]   A statistical Method for Determining some Properties of the Atoms and its Application to the Theory of the periodic Table of Elements [J].
Fermi, E. .
ZEITSCHRIFT FUR PHYSIK, 1928, 48 (1-2) :73-79
[7]   Hydrogen atom theory [J].
Fock, V. .
ZEITSCHRIFT FUR PHYSIK, 1935, 98 (3-4) :145-154
[8]   ELECTRON-DENSITY NEAR THE NUCLEUS OF A LARGE ATOM [J].
HEILMANN, OJ ;
LIEB, EH .
PHYSICAL REVIEW A, 1995, 52 (05) :3628-3643
[9]   r- and p-space electron densities and related kinetic and exchange energies in terms of s states alone for the leading term in the 1/Z expansion for nonrelativistic closed-shell atomic ions -: art. no. 062501 [J].
Howard, IA ;
March, NH ;
Van Doren, VE .
PHYSICAL REVIEW A, 2001, 63 (06) :9
[10]  
HOWARD IA, IN PRESS J PHYS A