Quantum Proton Effects from Density Matrix Renormalization Group Calculations
Author:
Affiliation:
1. Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland
2. Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Israel
Funder
Schweizerischer Nationalfonds zur F??rderung der Wissenschaftlichen Forschung
Guenthard Foundation
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00913
Reference114 articles.
1. Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing
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3. Non-adiabatic quantum dynamics without potential energy surfaces based on second-quantized electrons: Application within the framework of the MCTDH method
4. Nuclear-electronic all-particle density matrix renormalization group
5. Multicomponent CASSCF Revisited: Large Active Spaces Are Needed for Qualitatively Accurate Protonic Densities
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