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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…
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…
Multi-set matrix product state calculations reveal mobile Franck-Condon excitations under strong Holstein-type coupling
Benedikt Kloss, David Reichman, Roel Tempelaar
We show that the dynamics of (vertical) Franck-Condon excitations in the regime where Holstein-coupled vibrational modes mix strongly with electronic degrees of freedom sharply con…