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quant-ph2026
X2C-inspired approximation of the Dirac coupling operator in a multiwavelet basis
Quentin Pitteloud, Jacopo Masotti, Luca Frediani
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 Hilbe…
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…