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

摘要

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. (c) 2014 Wiley Periodicals, Inc.