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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★ 8 cited
Scalar relativistic effects with Multiwavelets: Implementation and benchmark
Anders Brakestad, Stig Rune Jensen, Christian Tantardini +6
The importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic ef…