Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2026
Spinorial Weyl Operator Reduction of Dirac (SWORD): Exact Relativistic Quantum Chemistry with Half the Spinor
Jacopo Masotti, Quentin Pitteloud, Luca Frediani
We present an exact self-consistent two-component reformulation of the Dirac equation in the Weyl representation. By exploiting the diagonal structure of the kinetic operator and t…
physics.chem-ph2023
Four-component relativistic calculations in a multiwavelet basis with improved convergence
Jacopo Masotti, Roberto Di Remigio Eikås, Christian Tantardini +1
We revive an approach to solve the Dirac equation originally proposed by Kutzelnigg which makes use of the squared Dirac operator . This approach holds the…