Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties

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The linear response within the elimination of the small component formalism is aimed at obtaining the leading order relativistic corrections to magnetic molecular properties in the context of the elimination of the small component approximation. In the present work we extend the method in order to i...

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Autores principales:	Roura, P.G., Melo, J.I., De Ruiz Azúa, M.C., Giribet, C.G.
Formato:	Artículo publishedVersion
Publicado:	2006
Materias:	Approximation theory Diamagnetic materials Magnetic properties Mathematical operators Paramagnetism Dirac Hartree Fock operator Mean field linear response Relativistic corrections Two body interactions Molecular dynamics
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00219606_v125_n6_p_Roura http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v125_n6_p_Roura_oai
Aporte de:	Repositorio Digital de la Universidad de Buenos Aires (UBA) de Universidad de Buenos Aires

id	I28-R145-paper_00219606_v125_n6_p_Roura_oai
record_format	dspace
spelling	I28-R145-paper_00219606_v125_n6_p_Roura_oai2020-10-19 Roura, P.G. Melo, J.I. De Ruiz Azúa, M.C. Giribet, C.G. 2006 The linear response within the elimination of the small component formalism is aimed at obtaining the leading order relativistic corrections to magnetic molecular properties in the context of the elimination of the small component approximation. In the present work we extend the method in order to include two-body effects in the form of a mean field one-body operator. To this end we consider the four-component Dirac-Hartree-Fock operator as the starting point in the evaluation of the second order relativistic expression of magnetic properties. The approach thus obtained is the fully consistent leading order approximation of the random phase approximation four-component formalism. The mean field effect on the relativistic corrections to both the diamagnetic and paramagnetic terms of magnetic properties taking into account both the Coulomb and Breit two-body interactions is considered. © 2006 American Institute of Physics. Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:De Ruiz Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v125_n6_p_Roura info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2006;125(6) Approximation theory Diamagnetic materials Magnetic properties Mathematical operators Paramagnetism Dirac Hartree Fock operator Mean field linear response Relativistic corrections Two body interactions Molecular dynamics Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v125_n6_p_Roura_oai
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-145
collection	Repositorio Digital de la Universidad de Buenos Aires (UBA)
topic	Approximation theory Diamagnetic materials Magnetic properties Mathematical operators Paramagnetism Dirac Hartree Fock operator Mean field linear response Relativistic corrections Two body interactions Molecular dynamics
spellingShingle	Approximation theory Diamagnetic materials Magnetic properties Mathematical operators Paramagnetism Dirac Hartree Fock operator Mean field linear response Relativistic corrections Two body interactions Molecular dynamics Roura, P.G. Melo, J.I. De Ruiz Azúa, M.C. Giribet, C.G. Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties
topic_facet	Approximation theory Diamagnetic materials Magnetic properties Mathematical operators Paramagnetism Dirac Hartree Fock operator Mean field linear response Relativistic corrections Two body interactions Molecular dynamics
description	The linear response within the elimination of the small component formalism is aimed at obtaining the leading order relativistic corrections to magnetic molecular properties in the context of the elimination of the small component approximation. In the present work we extend the method in order to include two-body effects in the form of a mean field one-body operator. To this end we consider the four-component Dirac-Hartree-Fock operator as the starting point in the evaluation of the second order relativistic expression of magnetic properties. The approach thus obtained is the fully consistent leading order approximation of the random phase approximation four-component formalism. The mean field effect on the relativistic corrections to both the diamagnetic and paramagnetic terms of magnetic properties taking into account both the Coulomb and Breit two-body interactions is considered. © 2006 American Institute of Physics.
format	Artículo Artículo publishedVersion
author	Roura, P.G. Melo, J.I. De Ruiz Azúa, M.C. Giribet, C.G.
author_facet	Roura, P.G. Melo, J.I. De Ruiz Azúa, M.C. Giribet, C.G.
author_sort	Roura, P.G.
title	Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties
title_short	Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties
title_full	Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties
title_fullStr	Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties
title_full_unstemmed	Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties
title_sort	mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties
publishDate	2006
url	http://hdl.handle.net/20.500.12110/paper_00219606_v125_n6_p_Roura http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v125_n6_p_Roura_oai
work_keys_str_mv	AT rourapg meanfieldlinearresponsewithintheeliminationofthesmallcomponentformalismtoevaluaterelativisticeffectsonmagneticproperties AT meloji meanfieldlinearresponsewithintheeliminationofthesmallcomponentformalismtoevaluaterelativisticeffectsonmagneticproperties AT deruizazuamc meanfieldlinearresponsewithintheeliminationofthesmallcomponentformalismtoevaluaterelativisticeffectsonmagneticproperties AT giribetcg meanfieldlinearresponsewithintheeliminationofthesmallcomponentformalismtoevaluaterelativisticeffectsonmagneticproperties
_version_	1766026568512045056

Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties

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