Some Mathematical Properties of Gauge Transformations with Respect to the Coulomb Gauge: Variational Analysis of an Energy Functional

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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 e...

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Detalles Bibliográficos
Autor principal: Béccar Varela, M.P
Otros Autores: Caputo, M.C, Ferraro, Marta Beatriz, Lazzeretti, P., Mariani, M.C, Rial, D.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: John Wiley and Sons Inc. 2000
Acceso en línea:Registro en Scopus
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100 1 |a Béccar Varela, M.P. 
245 1 0 |a Some Mathematical Properties of Gauge Transformations with Respect to the Coulomb Gauge: Variational Analysis of an Energy Functional 
260 |b John Wiley and Sons Inc.  |c 2000 
270 1 0 |m Lazzeretti, P.; Dipartimento di Chimica, Univ. degli Studi di Modena, Via Campi 183, 41100 Modena, Italy; email: lazzeret@unimo.it 
504 |a Lipscomb, W.N., (1966) Adv Magn Reson, 2, pp. 137-176 
504 |a Epstein, S.T., (1974) The Variation Method in Quantum Chemistry, , Academic: New York 
504 |a (1973) J Chem Phys, 58, p. 1592 
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504 |a Lazzeretti, P., Zanasi, R., (1981) J Chem Phys, 75, p. 5019 
504 |a London, F., (1937) J Phys Radium Paris, 8, p. 397 
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504 |a Lazzeretti, P., Malagoli, M., Zanasi, R., (1994) Chem Phys Lett, 220, p. 299 
504 |a Lazzeretti, P., Zanasi, R., (1996) Int J Quant Chem, 60, p. 249 
504 |a Zanasi, R., Lazzeretti, P., (1997) Mol Phys, 92, p. 609. , and references therein 
504 |a Landau, L.D., Lifshitz, E.M., (1979) The Classical Theory of Fields, 4th Rev. English Ed., , Pergamon: Oxford 
504 |a Lazzeretti, P., (1987) Adv Chem Phys, 75, p. 507 
504 |a Ferraro, M.B., Herr, T.E., Lazzeretti, P., Malagoli, M., Zanasi, R., (1993) J Chem Phys, 98, p. 4030 
504 |a Ferraro, M.B., Herr, T.E., Lazzeretti, P., Malagoli, M., Zanasi, R., (1992) Phys Rev A, 45, p. 6272 
504 |a Lazzeretti, P., Malagoli, M., Zanasi, R., Ferraro, M.B., Caputo, M.C., (1995) J Chem Phys, 103, p. 1852 
504 |a Lazzeretti, P., (1995) J Molec Struct THEOCHEM, 336, p. 1 
504 |a Ferraro, M.B., Caputo, M.C., Béccar Varela, M.P., Lazzeretti, P., (1998) Int J Quant Chem, 66, p. 31 
504 |a Rebane, T.K., (1960) J Exp Theor Phys USSR, p. 38 
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504 |a Stämmler, V., (1969), Ph.D. Thesis, Göttingen; Riess, J., Primas, H., (1968) Chem Phys Lett, 1, p. 545 
504 |a Riess, J., (1970) Ann Phys, 57, p. 301. , NY 
504 |a (1971) Ann Phys, 67, p. 347 
504 |a Epstein, S.T., (1980) Isr J Chem, 19, p. 154 
504 |a Haberditzl, W., (1976) Theory and Applications of Molecular Diamagnetism, pp. 219-226. , Mulay, L. N.; Boudreaux, E. A., Eds.; Wiley: New York 
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504 |a Giaquinta, M., (1983) Multiple Integrals in the Calculus of Variations and Nonlinear Elliptic Systems, , Princeton Univ. Press: Princeton, NJ 
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504 |a Morrey C.B., Jr., (1966) Multiple Integrals in the Calculus of Variations, , Springer Verlag: New York 
506 |2 openaire  |e Política editorial 
520 3 |a 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.  |l eng 
593 |a Departamento de Física, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pab. I (1428) Buenos Aires, Argentina 
593 |a Dipartimento di Chimica, Univ. degli Studi di Modena, Via Campi 183, 41100 Modena, Italy 
593 |a Departamento de Matemática, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pab. I (1428) Buenos Aires, Argentina 
690 1 0 |a COULOMB GAUGE 
690 1 0 |a GAUGE TRANSFORMATIONS 
690 1 0 |a LOCAL MINIMA 
690 1 0 |a MINIMIZATION OF PARAMAGNETIC CONTRIBUTIONS 
690 1 0 |a OPTIMAL VARIATIONAL PROPERTIES 
700 1 |a Caputo, M.C. 
700 1 |a Ferraro, Marta Beatriz 
700 1 |a Lazzeretti, P. 
700 1 |a Mariani, M.C. 
700 1 |a Rial, D. 
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