Browsing Science (Faculty of) by Subject "density matrix renormalization group"
Now showing items 1-3 of 3
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Algorithms for quantum molecular dynamics: from matrix product states to path integrals
(University of Waterloo, 2021-01-13)This thesis describes several novel approaches in quantum molecular dynamics for obtaining properties of molecular systems in different regimes. We investigate ground state properties of chains of linear rotors with ... -
Comparison of the multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) method and the density matrix renormalization group (DMRG) for ground state properties of linear rotor chains
(AIP, 2021-05-05)We demonstrate the applicability of the Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) method to the problem of computing ground states of one-dimensional chains of linear rotors with dipolar interactions. ... -
Quantum Methodologies for the simulation of molecular hydrogen: from dimers to linear chains
(University of Waterloo, 2020-12-03)Hydrogen has long been considered an ideal model system for a variety of molecular configurations, given its chemical simplicity and ubiquitous nature in the world. However, the weak van der Waals forces that exist between ...