Large‐scale two‐component relativistic quantum‐chemical theory: Combination of the infinite‐order douglas–kroll–hess method with the local unitary transformation scheme and the divide‐and‐conquer method

Abstract

Large‐scale two‐component (2c) relativistic quantum‐chemical (RQC) theory is reviewed. We briefly discuss the theories, advantages, and extensibilities of an overall linear‐scaling scheme in 2c relativistic theory. The theory is based on the infinite‐order Douglas–Kroll–Hess method, with the local unitary transformation scheme to produce the 2c relativistic Hamiltonian, and the divide‐and‐conquer method to achieve linear‐scaling of Hartree–Fock and electron correlation methods. Furthermore, perspectives for large‐scale RQC are explained to bring the practical usage and treatment of light and heavy elements in 2c relativistic calculations close to those in non‐relativistic methods. © 2014 Wiley Periodicals, Inc.