Sum rules related to third-order properties: A numerical check
Although electrodynamics is formally invariant in a gauge transformation, the values of some physical quantities, e.g., magnetic properties, depend on the approximation employed to calculate them. The conditions for gauge independence of third-rank tensor properties that describe the response of a m...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_03010104_v288_n2-3_p281_Caputo |
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todo:paper_03010104_v288_n2-3_p281_Caputo2023-10-03T15:18:13Z Sum rules related to third-order properties: A numerical check Caputo, M.C. Lazzeretti, P. Charge conservation Gauge invariance Quantum mechanical sum rules article calculation electromagnetic field magnetism molecular biology molecular dynamics polarization Although electrodynamics is formally invariant in a gauge transformation, the values of some physical quantities, e.g., magnetic properties, depend on the approximation employed to calculate them. The conditions for gauge independence of third-rank tensor properties that describe the response of a molecule in the presence of three perturbations, that is, external electric and magnetic field, and intramolecular nuclear magnetic dipoles, are discussed. The relationships for invariance of the physical properties to a gauge translation are exactly the same as the constraints for charge conservation. They are expressed in terms of second-rank response properties, namely electric polarizabilities and electric shielding at the nuclei. An extended numerical test has been carried out to determine the Hartree-Fock limit for a series of quantities entering the gauge-invariance sum rules. © 2003 Elsevier Science B.V. All rights reserved. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_03010104_v288_n2-3_p281_Caputo |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Charge conservation Gauge invariance Quantum mechanical sum rules article calculation electromagnetic field magnetism molecular biology molecular dynamics polarization |
| spellingShingle |
Charge conservation Gauge invariance Quantum mechanical sum rules article calculation electromagnetic field magnetism molecular biology molecular dynamics polarization Caputo, M.C. Lazzeretti, P. Sum rules related to third-order properties: A numerical check |
| topic_facet |
Charge conservation Gauge invariance Quantum mechanical sum rules article calculation electromagnetic field magnetism molecular biology molecular dynamics polarization |
| description |
Although electrodynamics is formally invariant in a gauge transformation, the values of some physical quantities, e.g., magnetic properties, depend on the approximation employed to calculate them. The conditions for gauge independence of third-rank tensor properties that describe the response of a molecule in the presence of three perturbations, that is, external electric and magnetic field, and intramolecular nuclear magnetic dipoles, are discussed. The relationships for invariance of the physical properties to a gauge translation are exactly the same as the constraints for charge conservation. They are expressed in terms of second-rank response properties, namely electric polarizabilities and electric shielding at the nuclei. An extended numerical test has been carried out to determine the Hartree-Fock limit for a series of quantities entering the gauge-invariance sum rules. © 2003 Elsevier Science B.V. All rights reserved. |
| format |
JOUR |
| author |
Caputo, M.C. Lazzeretti, P. |
| author_facet |
Caputo, M.C. Lazzeretti, P. |
| author_sort |
Caputo, M.C. |
| title |
Sum rules related to third-order properties: A numerical check |
| title_short |
Sum rules related to third-order properties: A numerical check |
| title_full |
Sum rules related to third-order properties: A numerical check |
| title_fullStr |
Sum rules related to third-order properties: A numerical check |
| title_full_unstemmed |
Sum rules related to third-order properties: A numerical check |
| title_sort |
sum rules related to third-order properties: a numerical check |
| url |
http://hdl.handle.net/20.500.12110/paper_03010104_v288_n2-3_p281_Caputo |
| work_keys_str_mv |
AT caputomc sumrulesrelatedtothirdorderpropertiesanumericalcheck AT lazzerettip sumrulesrelatedtothirdorderpropertiesanumericalcheck |
| _version_ |
1807322702779777024 |