INVESTIGADORES
RIAL Diego Fernando
artículos
Título:
Some mathematical properties of gauge transformations with respect to the Coulomb's gauge: variational analysis of an energy functional.
Autor/es:
M. P. BECCAR VARELA, M. C. CAPUTO, M. B. FERRARO, P. LAZZERETTI, M. C. MARIANI Y D. RIAL
Revista:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Referencias:
Año: 2000 vol. 77 p. 599 - 606
ISSN:
0020-7608
Resumen:
As gauge invariance of computed magnetic properties, usually partitioned into diamagnetic and paramagnetic terms, is not achieved within the algebraic approximation, unless ad hoc techniques are adopted, a general variational treatment is analyzed, attempting to minimize the term more difficult to evaluate accurately, i.e., the paramagnetic contribution to magnetic susceptibility, by means of a gauge transformation. It is shown that an absolute minimum in a variational sense cannot be determined a priori. However, a local minimum of the paramagnetic contribution to magnetic susceptibility can be arrived at by employing general gauge transformations of polynomial form.
