Show simple item record

dc.contributor.author King, Andrew W.
dc.contributor.author Baskerville, Adam L.
dc.contributor.author Cox, Hazel
dc.date.accessioned 2018-02-10T20:21:37Z
dc.date.available 2018-02-10T20:21:37Z
dc.date.issued 2018-02-05
dc.identifier doi:10.5061/dryad.fr34t
dc.identifier.citation King AW, Baskerville AL, Cox H (2018) Hartree–Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms. Philosophical Transactions of the Royal Society A 376(2115): 20170153.
dc.identifier.uri http://hdl.handle.net/10255/dryad.165751
dc.description An implementation of the Hartree–Fock (HF) method using a Laguerre-based wave function 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 wave function 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 wave functions, 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 ZHFC=1.031 177 528.
dc.relation.haspart doi:10.5061/dryad.fr34t/1
dc.relation.isreferencedby doi:10.1098/rsta.2017.0153
dc.subject Quantum chemistry
dc.subject Hartree Fock (HF) theory
dc.subject Critical nuclear charge
dc.title Data from: Hartree–Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms
dc.type Article
prism.publicationName Philosophical Transactions of the Royal Society A

Files in this package

Content in the Dryad Digital Repository is offered "as is." By downloading files, you agree to the Dryad Terms of Service. To the extent possible under law, the authors have waived all copyright and related or neighboring rights to this data. CC0 (opens a new window) Open Data (opens a new window)

Title A Maple script containing all the HF wavefunctions
Downloaded 2 times
Description A Maple file containing 20-term Laguerre-based HF wavefunctions for the helium iso-electronic sequence, Z = 1 to 18, and for the Z_critical systems (ZC_FC and ZC_HF, see main paper for details)
Download HF_wavefunctions_final.mw (49.43 Kb)
Details View File Details

Search for data

Be part of Dryad

We encourage organizations to: