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This paper adapts the exact 2-component (X2C) relativistic electronic structure method to a multiwavelet basis, enabling its application in adaptive, non-uniform grids. By projecting the Dirac Hamiltonian's coupling operator onto atomic small-component eigenstates, the method achieves energy-independent block-diagonalization within this flexible basis. This work extends the X2C method's applicability beyond fixed Gaussian bases to more efficient and adaptive representations of molecular systems.
Relativistic quantum chemistry calculations can now leverage adaptive multiwavelet bases with the proven exact 2-component (X2C) method, bypassing the limitations of fixed Gaussian orbital sets.
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.