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

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

2010-02-05

arxiv.org/abs/1002.1287v2

Phys. Rev. B 81, 235129 (2010)

Physics

Condensed Matter

Strongly Correlated Electrons

published version, 4 pages, 4 figures

Scientific paper

10.1103/PhysRevB.81.235129

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.

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