The density matrix renormalization group self-consistent field method: orbital optimization with the density matrix renormalization group method in the active space.
We present the density matrix renormalization group self-consistent field (DMRG-SCF) approach that is analogous to the complete active space self-consisted field (CASSCF) method but instead of using for the description of the active space the full configuration interaction (FCI) method, the DMRG-SCF uses the density matrix renormalization group (DMRG) method. The DMRG-SCF approach, similarly to CASSCF, properly describes the multiconfigurational character of the wave function but avoids the exponential scaling of the FCI method and replaces it with a polynomial scaling. Hence, calculations for a larger number of orbitals and electrons in the active space are possible since the DMRG method provides an efficient tool to automatically select from the full Hilbert space the many-body contracted basis states that are the most important for the description of the wave function.
Zgid
Dominika
D
Department of Chemistry, University of Waterloo, 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada. zgid@scienide.uwaterloo.ca
Nooijen
Marcel
M