most citedOptimizing Hartree-Fock orbitals by the density-matrix renormalization group

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cond-mat.str-el2010★ 44 cited

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

H. -G. Luo, M. -P. Qin, T. Xiang

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…