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Hartree-Fock implementation using a Laguerre-based wavefunction for the ground-state and correlation energies of two-electron atoms

journal contribution
posted on 2023-06-09, 09:13 authored by Andrew King, Adam Baskerville, Hazel CoxHazel Cox
An implementation of the Hartree-Fock (HF) method using a Laguerre-based wavefunction is described and used to accurately study the ground state of two-electron atoms in the fixed nucleus approximation, and by comparison with fully-correlated (FC) energies, used to determine accurate electron correlation energies. A variational parameter $A$ is included in the wavefunction and is shown to rapidly increase the convergence of the energy. The one-electron integrals are solved by series solution and an analytical form is found for the two-electron integrals. This methodology is used to produce accurate wavefunctions, energies and expectation values for the helium isoelectronic sequence, including at low nuclear charge just prior to electron detachment. Additionally, the critical nuclear charge for binding two electrons within the HF approach is calculated and determined to be $Z_C^{HF}$ = 1.031 177 528.

History

Publication status

  • Published

File Version

  • Accepted version

Journal

Philosophical Transactions A: Mathematical, Physical and Engineering Sciences

ISSN

1364-503X

Publisher

The Royal Society

Issue

2115

Volume

376

Department affiliated with

  • Chemistry Publications

Full text available

  • Yes

Peer reviewed?

  • Yes

Legacy Posted Date

2017-12-06

First Open Access (FOA) Date

2017-12-06

First Compliant Deposit (FCD) Date

2017-12-05

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