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We introduce Spinorial Weyl Operator Reduction of Dirac (SWORD), an exact self-consistent two-component reformulation of the Dirac equation in the Weyl representation that avoids the inverse-potential operators of conventional decoupling methods. This approach leverages the diagonal kinetic operator and scalar mass coupling in the Weyl basis to reduce the four-component Dirac problem to a second-order differential equation system. Solved iteratively via convolution with the Helmholtz Green's function within an adaptive multiwavelet basis, SWORD achieves rigorous error control and demonstrates numerical stability and accuracy in proof-of-concept atomic calculations.
Relativistic quantum chemistry just got an exact two-component boost, sidestepping problematic inverse-potential operators by reformulating the Dirac equation in the Weyl basis.
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 the purely scalar mass coupling in the Weyl basis, the four-component Dirac problem is reduced to an exact two-component form without introducing inverse-potential operators that arise in conventional energy-decoupling approaches. The resulting second-order differential equations are cast into an integral formulation and solved iteratively via convolution with the Helmholtz Green's function. We implement this formalism within an adaptive multiwavelet basis framework, providing rigorous, user-defined error control. Proof-of-concept calculations for simple atomic systems demonstrate the numerical stability, accuracy, and efficiency of the proposed algorithm.