화학공학소재연구정보센터
Chemical Physics Letters, Vol.683, 536-542, 2017
Gauge origin independence in finite basis sets and perturbation theory
We show that origin independence in finite basis sets for the oscillator strengths is possibly in any gauge contrary to what is stated in literature. This is proved from a discussion of the consequences in perturbation theory when the exact eigenfunctions and eigenvalues to the zeroth order Hamiltonian H-0 cannot be found. We demonstrate that the erroneous conclusion for the lack of gauge origin independence in the length gauge stems from not transforming the magnetic terms in the multipole expansion leading to the use of a mixed gauge. Numerical examples of exact origin dependence are shown. (C) 2017 Published by Elsevier B.V.