The Density Matrix Renormalization Group Algorithm in Quantum Chemistry

Abstract

Abstract In this work, we derive the density matrix renormalization group (DMRG) algorithm in the language of configuration interaction. Furthermore, the development of DMRG in quantum chemistry is reviewed and DMRG-specific peculiarities are discussed. Finally, we discuss new results for a dinuclear μ -oxo bridged copper cluster, which is an important active-site structure in transition-metal chemistry, an area in which we pioneered the application of DMRG.