Optimizing Hartree-Fock orbitals by the density-matrix renormalization group

Abstract

We have proposed a density-matrix renormalization group (DMRG) scheme to optimize the one-electron basis states of molecules. It improves significantly the accuracy and efficiency of the DMRG in the study of quantum chemistry or other many-fermion system with nonlocal interactions. For a water molecule, we find that the ground state energy obtained by the DMRG with only 61 optimized orbitals already reaches the accuracy of best quantum Monte Carlo calculation with 92 orbitals.

published version, 4 pages, 4 figures

References in corpus (2)

• Orbital Optimization in the Density Matrix Renormalization Group, with applications to polyenes and β-carotene
• Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis

Cited by in corpus (4)

• The density matrix renormalization group for ab initio quantum chemistry
• DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
• Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations
• Investigation of metal-insulator like transition through the ab initio density matrix renormalization group approach