Breit

Quaternion Dirac--Coulomb--Breit Integral Transformation for Relativistic Four-Component Correlated Electronic Structure Theory

Announce Type: new Abstract: High-accuracy correlated four-component relativistic electronic structure methods are typically formulated in terms of integrals over molecular orbital (MO). Consequently, an efficient and scalable strategy is required to deal with the complexity of transforming relativistic two-electron integrals from the atomic orbital (AO) to the MO basis. The transformation bottleneck is particularly acute for approaches that include Breit interaction integrals, whose...