Relativistic kinetic-balance condition for explicitly correlated basis functions
Benjamin Simmen, Edit Mátyus, Markus Reiher
Abstract This paper presents the derivation of a kinetic-balance condition for explicitly correlated basis functions employed in semi-classical relativistic calculations. Such a condition is important to ensure variational stability in algorithms based on the first-quantized Dirac theory of 1/2-fermions. We demonstrate that the kinetic-balance condition can be obtained from the row reduction process commonly applied to solve systems of linear equations. The resulting form of kinetic balance establishes a relation for the components of the spinor of an N -fermion system to the non-relativistic limit, which is in accordance with recent developments in the field of exact decoupling in relativistic orbital-based many-electron theory.
arXiv:1507.08556•Journal of Physics B Atomic Molecular and Optical Physics•Oct 23, 2015•13 citations