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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…
Spin relaxation in radical pairs from the stochastic Schrödinger equation
Thomas P. Fay, Lachlan P. Lindoy, David E. Manolopoulos
We show that the stochastic Schrödinger equation (SSE) provides an ideal way to simulate the quantum mechanical spin dynamics of radical pairs. Electron spin relaxation effects ari…