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Title: Matrix elements of explicitly correlated Gaussian basis functions with arbitrary angular momentum

Abstract

A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with arbitrary angular momentum is presented. The calculations are checked on several excited states of three and four electron systems. The presented formalism can be used as unified framework for high accuracy calculations of properties of small atoms and molecules.

Authors:
;  [1]
  1. Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States)
Publication Date:
OSTI Identifier:
22657979
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 18; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
73 NUCLEAR PHYSICS AND RADIATION PHYSICS; ANGULAR MOMENTUM; COMPUTER CALCULATIONS; EXCITED STATES; GAUSS FUNCTION; MATRIX ELEMENTS

Citation Formats

Joyce, Tennesse, and Varga, Kálmán. Matrix elements of explicitly correlated Gaussian basis functions with arbitrary angular momentum. United States: N. p., 2016. Web. doi:10.1063/1.4948708.
Joyce, Tennesse, & Varga, Kálmán. Matrix elements of explicitly correlated Gaussian basis functions with arbitrary angular momentum. United States. doi:10.1063/1.4948708.
Joyce, Tennesse, and Varga, Kálmán. Sat . "Matrix elements of explicitly correlated Gaussian basis functions with arbitrary angular momentum". United States. doi:10.1063/1.4948708.
@article{osti_22657979,
title = {Matrix elements of explicitly correlated Gaussian basis functions with arbitrary angular momentum},
author = {Joyce, Tennesse and Varga, Kálmán},
abstractNote = {A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with arbitrary angular momentum is presented. The calculations are checked on several excited states of three and four electron systems. The presented formalism can be used as unified framework for high accuracy calculations of properties of small atoms and molecules.},
doi = {10.1063/1.4948708},
journal = {Journal of Chemical Physics},
number = 18,
volume = 144,
place = {United States},
year = {Sat May 14 00:00:00 EDT 2016},
month = {Sat May 14 00:00:00 EDT 2016}
}