X2C-inspired approximation of the Dirac coupling operator in a multiwavelet basis
quant-ph, physics.chem-ph
Submitted: 2026-10-05
Updated: 2026-10-05
Comments: REHE2026
License: http://creativecommons.org/licenses/by/4.0/
The gist: We present a method to obtain the proven exact 2-component (X2C) method, normally applied to Gaussian-type fixed Hilbert bases, in an adaptative non-uniform grid basis of the Hilbert space, namely
Abstract
We present a method to obtain the proven exact 2-component (X2C) method, normally applied to Gaussian-type fixed Hilbert bases, in an adaptative non-uniform grid basis of the Hilbert space, namely Multiwavelets. The X2C method manages to block-diagonalise the Dirac Hamiltonian restricted to the subspace of the basis, in an energy-independent manner. The method takes inspiration from the success of the atomic mean-field X2C method on the Gaussian bases to represent the coupling operator as a projector onto the small components of the eigenstates of the constituent atoms of the system.
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