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Abstract:

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. © 2000 John Wiley & Sons, Inc.

Registro:

Documento: Artículo
Título:Some Mathematical Properties of Gauge Transformations with Respect to the Coulomb Gauge: Variational Analysis of an Energy Functional
Autor:Béccar Varela, M.P.; Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P.; Mariani, M.C.; Rial, D.
Filiación:Departamento de Física, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pab. I (1428) Buenos Aires, Argentina
Dipartimento di Chimica, Univ. degli Studi di Modena, Via Campi 183, 41100 Modena, Italy
Departamento de Matemática, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pab. I (1428) Buenos Aires, Argentina
Palabras clave:Coulomb gauge; Gauge transformations; Local minima; Minimization of paramagnetic contributions; Optimal variational properties
Año:2000
Volumen:77
Número:3
Página de inicio:599
Página de fin:606
DOI: http://dx.doi.org/10.1002/(SICI)1097-461X(2000)77:3<599::AID-QUA1>3.0.CO;2-D
Título revista:International Journal of Quantum Chemistry
Título revista abreviado:Int J Quantum Chem
ISSN:00207608
CODEN:IJQCB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v77_n3_p599_BeccarVarela

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Citas:

---------- APA ----------
Béccar Varela, M.P., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., Mariani, M.C. & Rial, D. (2000) . Some Mathematical Properties of Gauge Transformations with Respect to the Coulomb Gauge: Variational Analysis of an Energy Functional. International Journal of Quantum Chemistry, 77(3), 599-606.
http://dx.doi.org/10.1002/(SICI)1097-461X(2000)77:3<599::AID-QUA1>3.0.CO;2-D
---------- CHICAGO ----------
Béccar Varela, M.P., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., Mariani, M.C., Rial, D. "Some Mathematical Properties of Gauge Transformations with Respect to the Coulomb Gauge: Variational Analysis of an Energy Functional" . International Journal of Quantum Chemistry 77, no. 3 (2000) : 599-606.
http://dx.doi.org/10.1002/(SICI)1097-461X(2000)77:3<599::AID-QUA1>3.0.CO;2-D
---------- MLA ----------
Béccar Varela, M.P., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., Mariani, M.C., Rial, D. "Some Mathematical Properties of Gauge Transformations with Respect to the Coulomb Gauge: Variational Analysis of an Energy Functional" . International Journal of Quantum Chemistry, vol. 77, no. 3, 2000, pp. 599-606.
http://dx.doi.org/10.1002/(SICI)1097-461X(2000)77:3<599::AID-QUA1>3.0.CO;2-D
---------- VANCOUVER ----------
Béccar Varela, M.P., Caputo, M.C., Ferraro, M.B., Lazzeretti, P., Mariani, M.C., Rial, D. Some Mathematical Properties of Gauge Transformations with Respect to the Coulomb Gauge: Variational Analysis of an Energy Functional. Int J Quantum Chem. 2000;77(3):599-606.
http://dx.doi.org/10.1002/(SICI)1097-461X(2000)77:3<599::AID-QUA1>3.0.CO;2-D