CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

@article{Wouters2014CheMPS2AF,
  title={CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry},
  author={Sebastian Wouters and Ward Poelmans and Paul W. Ayers and Dimitri Van Neck},
  journal={Computer Physics Communications},
  year={2014},
  volume={185},
  pages={1501-1514}
}
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product state (MPS), is a low-rank decomposition of the full configuration interaction tensor. The virtual dimension of the MPS, the rank of the decomposition, controls the size of the corner of the many-body Hilbert space that can be reached with the ansatz. This parameter can be systematically increased… CONTINUE READING
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