NDLI: Laguerre meshes in atomic structure calculations

Please wait, while we are loading the content...

Laguerre meshes in atomic structure calculations

Content Provider	Scilit
Author	Godefroid, Michel Lievin, J. Heenen, P. -H
Copyright Year	1989
Description	Journal: Journal of Physics B: Atomic, Molecular and Optical Physics A new method to discretise the Schrodinger equations has been described recently and applied successfully to simple quantum mechanical and nuclear Hartree-Fock problems. The method is based on an accurate approximation of a variational calculation. The authors apply this approach in atomic structure calculations by discretising on Laguerre meshes the Schrodinger equation for hydrogen and the Hartree-Fock and configuration interaction equations of two-electron systems. They investigate the accuracy of the method for the ground states and some of the excited states of H, He and $H^{-}$. They illustrate the striking simplicity of the Hamiltonian matrix elements arising from the Lagrange functions properties when using the Gauss quadrature integration formula and test its accuracy as a function of the number of points defining the mesh. They also test the quality of the Lagrange function basis set by checking sum rules and by calculating the second-order energy of helium.
Related Links	http://iopscience.iop.org/article/10.1088/0953-4075/22/20/006/pdf
Ending Page	3136
Page Count	18
Starting Page	3119
ISSN	09534075
e-ISSN	13616455
DOI	10.1088/0953-4075/22/20/006
Journal	Journal of Physics B: Atomic, Molecular and Optical Physics
Issue Number	20
Volume Number	22
Language	English
Publisher	IOP Publishing
Publisher Date	1989-10-28
Access Restriction	Open
Subject Keyword	Journal: Journal of Physics B: Atomic, Molecular and Optical Physics Mathematical Physics Atomic Structure Excited States Hartree Fock Schrodinger Equation Hamiltonian Matrix Ground State Quantum Mechanics Second Order
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics Condensed Matter Physics

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

On the accuracy of the algebraic approximation in molecular electronic structure calculations: VI. Matrix Hartree - Fock and many-body perturbation theory calculations for the ground state of the water molecule

Perturbation treatment of $2p3d^{1,3}L^{0}$doubly excited states of the helium sequence

On the accuracy of the algebraic approximation in molecular electronic structure calculations. III. Comparison of matrix Hartree-Fock and numerical Hartree-Fock calculations for the ground state of the nitrogen molecule

The nature of the first excited electronic state in MgF

Relativistic energies of excited states of atoms and ions of the second period

The electronic structure of HF+

Hartree-Fock calculations for the 4d95s25p64f configuration in La IV

Hartree-Fock, correlation and term energies of valence excited states of atoms and ions of the second row of the periodic table

Relativisticab initioCI study of $theX^{1}Σ^{+}andA^{1}Σ^{+}$states of the AgH molecule

Laguerre meshes in atomic structure calculations

Similar Documents

On the accuracy of the algebraic approximation in molecular electronic structure calculations: VI. Matrix Hartree - Fock and many-body perturbation theory calculations for the ground state of the water molecule

Perturbation treatment of $2p3d^{1,3}L^{0}$doubly excited states of the helium sequence

On the accuracy of the algebraic approximation in molecular electronic structure calculations. III. Comparison of matrix Hartree-Fock and numerical Hartree-Fock calculations for the ground state of the nitrogen molecule

The nature of the first excited electronic state in MgF

Relativistic energies of excited states of atoms and ions of the second period

The electronic structure of HF+

Hartree-Fock calculations for the 4d95s25p64f configuration in La IV

Hartree-Fock, correlation and term energies of valence excited states of atoms and ions of the second row of the periodic table

Relativisticab initioCI study of $theX^{1}Σ^{+}andA^{1}Σ^{+}$states of the AgH molecule

Laguerre meshes in atomic structure calculations