Adaptive Exponential Integrators for MCTDHF

Abstract

We compare exponential-type integrators for the numerical time-propagation of the equations of motion arising in the multiconfiguration time-dependent Hartree-Fock method for the approximation of the high-dimensional multi-particle Schrödinger equation. We find that among the most widely used integrators like Runge-Kutta, exponential splitting, exponential Runge-Kutta, exponential multistep and Lawson methods, exponential Lawson multistep methods with one predictor/corrector step provide optimal stability and accuracy at the least computational cost, taking into account that the evaluation of the nonlocal potential terms is by far the computationally most expensive part of such a calculation. Moreover, the predictor step provides an estimator for the time-stepping error at no additional cost, which enables adaptive time-stepping to reliably control the accuracy of a computation.