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physics.chem-ph2021★ 19 cited
Time Evolution of ML-MCTDH Wavefunctions II: Application of the Projector Splitting Integrator
Lachlan P. Lindoy, Benedikt Kloss, David R. Reichman
The multi-layer multiconfiguration time-dependent Hartree (ML-MCTDH) approach suffers from numerical instabilities whenever the wavefunction is weakly entangled. These instabilitie…
physics.chem-ph2021★ 18 cited
Time Evolution of ML-MCTDH Wavefunctions I: Gauge Conditions, Basis Functions, and Singularities
Lachlan P. Lindoy, Benedikt Kloss, David R. Reichman
We derive a family of equations of motion (EOMs) for evolving multi-layer multiconfiguration time-dependent Hartree (ML-MCTDH) wavefunctions that, unlike the standard ML-MCTDH EOMs…