PreprintCC BY 4.0arXiv
X2C-inspired approximation of the Dirac coupling operator in a multiwavelet basis
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.
Related
- Spinorial Weyl Operator Reduction of Dirac (SWORD): Exact Relativistic Quantum Chemistry with Half the Spinor
- Unifying Time-Independent and Time-Dependent Franck--Condon Pictures in Quantum Mechanochemistry via the Linear Coupling Approximation
- An Exact Operator Formulation of Statistical Quasiparticle Theory for Nonlinear System-Bath Coupling
- Origami-inspired folded-interlocked nanofiber aerogels for thermal insulation
- Chemical Editing of DNA-Mediated Nanoparticle Superlattices through a CRISPR-inspired Strategy
BibTeX
@misc{pitteloud2026x2cinspired,
title = {{X2C-inspired approximation of the Dirac coupling operator in a multiwavelet basis}},
author = {Quentin Pitteloud and Jacopo Masotti and Luca Frediani},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.07512},
eprint = {2610.07512},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.07512},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - X2C-inspired approximation of the Dirac coupling operator in a multiwavelet basis
AU - Quentin Pitteloud
AU - Jacopo Masotti
AU - Luca Frediani
PY - 2026
DA - 2026/10/05
PB - arXiv
DO - 10.48550/arxiv.2610.07512
UR - https://arxiv.org/abs/2610.07512
AB - 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.
ER -