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Localization scheme for relativistic spinors.

A new method to determine localized complex-valued one-electron functions in the occupied space is presented. The approach allows the calculation of localized orbitals regardless of their structure and of the entries in the spinor coefficient matrix, i.e., one-, two-, and four-component Kramers-restricted or unrestricted one-electron functions with real or complex expansion coefficients. The method is applicable to localization schemes that maximize (or minimize) a functional of the occupied spinors and that use a localization operator for which a matrix representation is available. The approach relies on the approximate joint diagonalization (AJD) of several Hermitian (symmetric) matrices which is utilized in electronic signal processing. The use of AJD in this approach has the advantage that it allows a reformulation of the localization criterion on an iterative 2 × 2 pair rotating basis in an analytical closed form which has not yet been described in the literature for multi-component (complex-valued) spinors. For the one-component case, the approach delivers the same Foster-Boys or Pipek-Mezey localized orbitals that one obtains from standard quantum chemical software, whereas in the multi-component case complex-valued spinors satisfying the selected localization criterion are obtained. These localized spinors allow the formulation of local correlation methods in a multi-component relativistic framework, which was not yet available. As an example, several heavy and super-heavy element systems are calculated using a Kramers-restricted self-consistent field and relativistic two-component pseudopotentials in order to investigate the effect of spin-orbit coupling on localization.