title: Obtaining the two-body density matrix in the density matrix renormalization group method.
abstract: We present an approach that allows to produce the two-body density matrix during the density matrix renormalization group (DMRG) run without an additional increase in the current disk and memory requirements. The computational cost of producing the two-body density matrix is proportional to O(M3k2+M2k4). The method is based on the assumption that different elements of the two-body density matrix can be calculated during different steps of a sweep. Hence, it is desirable that the wave function at the convergence does not change during a sweep. We discuss the theoretical structure of the wave function ansatz used in DMRG, concluding that during the one-site DMRG procedure, the energy and the wave function are converging monotonically at every step of the sweep. Thus, the one-site algorithm provides an opportunity to obtain the two-body density matrix free from the N-representability problem. We explain the problem of local minima that may be encountered in the DMRG calculations. We discuss theoretically why and when the one- and two-site DMRG procedures may get stuck in a metastable solution, and we list practical solutions helping the minimization to avoid the local minima.
authors.affiliation: Department of Chemistry, University of Waterloo, 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada. zgid@scienide.uwaterloo.ca
authors.forename: Dominika
authors.initials: D
authors.lastname: Zgid
authors.forename: Marcel
authors.initials: M
authors.lastname: Nooijen