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The determination of magnetisabilities using density functional theory

✍ Scribed by Susan M. Colwell; Nicholas C. Handy

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
553 KB
Volume
217
Category
Article
ISSN
0009-2614

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✦ Synopsis

The theory for the calculation of magnestisabilities using current density functional theory is presented, following on from the original theory of Vignale, Rasolt and Geldart. It is shown that a Hellmann-Feynman identity holds for the first derivative of the energy with respect to a magnetic field. The magnetic Hessian which arises in the coupled perturbed Kohn-Sham equations contains an extra term involving the current density operator as well as the density itself. It is now in a form for computation.

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