Gauge Invariance of the Hartree-Fock Approximation
- 15 April 1965
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 42 (8), 2897-2898
- https://doi.org/10.1063/1.1703259
Abstract
(i) Gauge invariance in the presence of nonlocal potentials is reviewed. It is shown that the uncoupled Hartree‐Fock method is not gauge invariant. (ii) Gauge invariance of variational calculations is reviewed and it is shown that the coupled Hartree‐Fock approximation is gauge invariant. (iii) A procedure for choosing a best gauge is suggested and in a special case is shown to reduce to a method recently proposed by Karplus and Kolker.Keywords
This publication has 7 references indexed in Scilit:
- Theory of the Nuclear Magnetic Resonance Chemical Shift of Xe in Xenon GasPhysical Review B, 1964
- Magnetic Susceptibility of Diatomic MoleculesThe Journal of Chemical Physics, 1963
- Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH MoleculeThe Journal of Chemical Physics, 1963
- Atomic polarizabilities and shielding factorsAdvances in Physics, 1962
- Theory of Magnetic Properties of Molecules with Particular Emphasis on the Hydrogen MoleculeReviews of Modern Physics, 1962
- Hypervirial Theorems for Variational Wave FunctionsPhysical Review B, 1961
- Two-Nucleon Problem When the Potential Is Nonlocal but Separable. IPhysical Review B, 1954