Non-iterative approach to the infinite-order two-component (IOTC) relativistic theory and the non-symmetric algebraic Riccati equation

作者：Kedziera Dariusz; Barysz Maria^*

来源：Chemical Physics Letters, 2007, 446(1-3): 176-181.

DOI：10.1016/j.cplett.2007.08.006

The formal framework of the recently developed infinite-order two-component (IOTC) method of relativistic quantum chemistry is analysed. The former iterative scheme of the IOTC approach is replaced by the non-iterative method which leads to the complete block-diagonalization of the algebraic Dirac Hamiltonian and permits to built the matrix representation of the equivalent two-component one-electron energy operator. The method is equivalent to solving the so-called non-symmetric algebraic Riccati equation. Its solution is illustrated numerically.

• 出版日期2007-9-26