Abstract
The Cholesky decomposition (CD) and lower–upper decomposition (LUD) of two-electron integral (TEI) matrices were applied to a spin-free infinite-order two-component (IOTC) relativistic Hamiltonian. In the Hamiltonian, the evaluation of three types of TEIs of primitive basis functions and the unitary transformation of TEIs are required. CD was used to calculate the symmetric TEI matrices: Coulomb-like and specific spin-free interaction terms. LUD was used for the asymmetric TEI matrix: Darwin-like term. Unitary transformation was performed on the decomposed matrices. Numerical assessments suggest that the proposed method can reduce the computational cost without loss of accuracy.
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