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A density functional theory of the Fermi contact contribution to the nuclear spin-spin coupling constant

✍ Scribed by Christopher J. Grayce; Robert A. Harris


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
224 KB
Volume
234
Category
Article
ISSN
0009-2614

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✦ Synopsis


The authors' magnetic field density functional theory is extended to include electron spin-dependent interactions.

Coupling the new theory with traditional spin density functional theory in the local limit yields a linear differential equation for the net spin density. The coefficients in the equation are functions of the electron density in the absence of a nuclear spin.

A little while ago we proved that the ground state only now being obtained [6], useful spin density energy of an inhomogeneous many-electron system functionals appear to exist [7][8][9][10].

in the presence of a vector potential, A(r), is a

The proof of our theorem is identical to that universal functional of the electron density and the developed before. The many-electron Hamiltonian in magnetic field, B(r) [1,2]. Through the use of time the presence of an inhomogeneous magnetic field, reversal arguments and the variational principle, we


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