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Numerical Procedures for Relativistic Atomic Structure Calculations Fischer, Charlotte Froese; Senchuk, Andrew

Abstract

Variational methods are used extensively in the calculation of transition rates for numerous lines in a spectrum. In the GRASP code, solutions of the multiconfiguration Dirac–Hartree–Fock (MCDHF) equations that optimize the orbitals are represented by numerical values on a grid using finite differences for integration and differentiation. The numerical accuracy and efficiency of existing procedures are evaluated and some modifications proposed with heavy elements in mind.

Item Metadata

Title
Numerical Procedures for Relativistic Atomic Structure Calculations
Creator
Fischer, Charlotte Froese; Senchuk, Andrew
Publisher
Multidisciplinary Digital Publishing Institute
Date Issued
2020-11-26
Description
Variational methods are used extensively in the calculation of transition rates for numerous lines in a spectrum. In the GRASP code, solutions of the multiconfiguration Dirac–Hartree–Fock (MCDHF) equations that optimize the orbitals are represented by numerical values on a grid using finite differences for integration and differentiation. The numerical accuracy and efficiency of existing procedures are evaluated and some modifications proposed with heavy elements in mind.
Subject
dirac equation; finite differences; heavy elements; numerical integration; MCDHF equations
Genre
Article
Type
Text
Language
eng
Date Available
2021-01-08
Provider
Vancouver : University of British Columbia Library
Rights
CC BY 4.0
DOI
10.14288/1.0395528
URI
http://hdl.handle.net/2429/77021
Affiliation
Science, Faculty of; Non UBC; Computer Science, Department of
Citation
Atoms 8 (4): 85 (2020)
Publisher DOI
10.3390/atoms8040085
Peer Review Status
Reviewed
Scholarly Level
Faculty
Rights URI
https://creativecommons.org/licenses/by/4.0/
Aggregated Source Repository
DSpace

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CC BY 4.0