화학공학소재연구정보센터
Journal of Chemical Physics, Vol.115, No.15, 6815-6821, 2001
Quantum chemistry using the density matrix renormalization group
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 Be-2, N-2, HF. A preliminary calculation on the Cr-2 molecule provides a new variational upper bound to the ground state energy.