Quantum chemistry using the density matrix renormalization group
Alexander O. Mitrushenkov, G. Fano, F. Ortolani +2 more
A new implementation of the density matrix renormalization group is presented for ab initio quantum chemistry. Test computations have been performed of the dissociation energies of the diatomics Be2, N2, HF. A preliminary calculation on the Cr2 molecule provides a new variational upper bound to the ground state energy.
The Journal of Chemical Physics•Oct 15, 2001•146 citations