Corpus ID: 237491777

Quantum Proton Effects from Density Matrix Renormalization Group Calculations

@inproceedings{Feldmann2021QuantumPE,
  title={Quantum Proton Effects from Density Matrix Renormalization Group Calculations},
  author={Robert Feldmann and Andrea Muolo and Alberto Baiardi and Markus Reiher},
  year={2021}
}
We recently introduced [J. Chem. Phys. 152 2020, 204103] the nuclear-electronic all-particle density matrix renormalization group method (NEAP-DMRG) to solve the molecular Schrödinger equation, based on a stochastically optimized orbital basis, without invoking the Born-Oppenheimer approximation. In this work, we combine the DMRG with nuclear-electronic Hartree-Fock (NEHF-DMRG), treating nuclei and electrons on the same footing. Interand intra-species correlations are described within the DMRG… Expand
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