Author(s): H.-G. Luo, M.-P. Qin, and 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 of the DMRG in the study of quantum chemistry or other many-fermion system with nonlocal interactions. For a water molec...
[Phys. Rev. B 81, 235129] Published Thu Jun 24, 2010
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