Depurated inversion method for orbital-specific exchange potentials

This work presents exchange potentials for specific orbitals calculated by inverting Hartree–Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies on the substitution of Hartree–Fock orbitals and eigenvalues into the Kohn–Sham equation. Thro...

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Autores principales:	Mendez, A.M.P., Mitnik, D.M., Miraglia, J.E.
Formato:	JOUR
Materias:	exchange potential Hartree–Fock method Kohn–Sham inversion formula orbital exchange potentials Eigenvalues and eigenfunctions Inert gases Nitrogen Degree of accuracy Effective potentials Eigenvalues Exchange potentials Further treatments Input energy Inversion formula Inversion methods Ground state
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00207608_v116_n24_p1882_Mendez
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_00207608_v116_n24_p1882_Mendez
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spelling	todo:paper_00207608_v116_n24_p1882_Mendez2023-10-03T14:18:45Z Depurated inversion method for orbital-specific exchange potentials Mendez, A.M.P. Mitnik, D.M. Miraglia, J.E. exchange potential Hartree–Fock method Kohn–Sham inversion formula orbital exchange potentials Eigenvalues and eigenfunctions Inert gases Nitrogen Degree of accuracy Effective potentials Eigenvalues Exchange potentials Further treatments Input energy Inversion formula Inversion methods Ground state This work presents exchange potentials for specific orbitals calculated by inverting Hartree–Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies on the substitution of Hartree–Fock orbitals and eigenvalues into the Kohn–Sham equation. Through inversion, the corresponding effective potentials were obtained. Further treatment of the inverted potential should be carried on. The depuration is a careful optimization which eliminates the poles and also ensures the fullfilment of the appropriate boundary conditions. The procedure developed here is not restricted to the ground state or to a nodeless orbital and is applicable to all kinds of atoms. As an example, exchange potentials for noble gases and term-dependent orbitals of the lower configuration of Nitrogen are calculated. The method allows to reproduce the input energies and wavefunctions with a remarkable degree of accuracy. © 2016 Wiley Periodicals, Inc. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00207608_v116_n24_p1882_Mendez
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	exchange potential Hartree–Fock method Kohn–Sham inversion formula orbital exchange potentials Eigenvalues and eigenfunctions Inert gases Nitrogen Degree of accuracy Effective potentials Eigenvalues Exchange potentials Further treatments Input energy Inversion formula Inversion methods Ground state
spellingShingle	exchange potential Hartree–Fock method Kohn–Sham inversion formula orbital exchange potentials Eigenvalues and eigenfunctions Inert gases Nitrogen Degree of accuracy Effective potentials Eigenvalues Exchange potentials Further treatments Input energy Inversion formula Inversion methods Ground state Mendez, A.M.P. Mitnik, D.M. Miraglia, J.E. Depurated inversion method for orbital-specific exchange potentials
topic_facet	exchange potential Hartree–Fock method Kohn–Sham inversion formula orbital exchange potentials Eigenvalues and eigenfunctions Inert gases Nitrogen Degree of accuracy Effective potentials Eigenvalues Exchange potentials Further treatments Input energy Inversion formula Inversion methods Ground state
description	This work presents exchange potentials for specific orbitals calculated by inverting Hartree–Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies on the substitution of Hartree–Fock orbitals and eigenvalues into the Kohn–Sham equation. Through inversion, the corresponding effective potentials were obtained. Further treatment of the inverted potential should be carried on. The depuration is a careful optimization which eliminates the poles and also ensures the fullfilment of the appropriate boundary conditions. The procedure developed here is not restricted to the ground state or to a nodeless orbital and is applicable to all kinds of atoms. As an example, exchange potentials for noble gases and term-dependent orbitals of the lower configuration of Nitrogen are calculated. The method allows to reproduce the input energies and wavefunctions with a remarkable degree of accuracy. © 2016 Wiley Periodicals, Inc.
format	JOUR
author	Mendez, A.M.P. Mitnik, D.M. Miraglia, J.E.
author_facet	Mendez, A.M.P. Mitnik, D.M. Miraglia, J.E.
author_sort	Mendez, A.M.P.
title	Depurated inversion method for orbital-specific exchange potentials
title_short	Depurated inversion method for orbital-specific exchange potentials
title_full	Depurated inversion method for orbital-specific exchange potentials
title_fullStr	Depurated inversion method for orbital-specific exchange potentials
title_full_unstemmed	Depurated inversion method for orbital-specific exchange potentials
title_sort	depurated inversion method for orbital-specific exchange potentials
url	http://hdl.handle.net/20.500.12110/paper_00207608_v116_n24_p1882_Mendez
work_keys_str_mv	AT mendezamp depuratedinversionmethodfororbitalspecificexchangepotentials AT mitnikdm depuratedinversionmethodfororbitalspecificexchangepotentials AT miragliaje depuratedinversionmethodfororbitalspecificexchangepotentials
_version_	1782024203174674432

Depurated inversion method for orbital-specific exchange potentials

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