Dynamical pruning of the multiconfiguration time-dependent Hartree method (DP-MCTDH): An efficient approach for multidimensional quantum dynamics
Abstract
We present two strategies for combining dynamical pruning with the multiconfiguration time-dependent Hartree method (DP-MCTDH), where dynamical pruning means on-the-fly selection of relevant basis functions. The first strategy prunes the primitive basis that represents the single-particle functions (SPFs). This is useful for smaller systems that require many primitive basis functions per degree of freedom, as we will illustrate for NO. Furthermore, this allows for higher-dimensional mode combination and partially lifts the sum-of-product-form requirement onto the structure of the Hamiltonian, as we illustrate for nonadiabatic 24-dimensional pyrazine. The second strategy prunes the set of configurations of SPF at each time step. We show that this strategy yields significant speed-ups with factors between 5 and 50 in computing time, making it competitive with the multilayer MCTDH method.
Cite
@article{arxiv.1705.02769,
title = {Dynamical pruning of the multiconfiguration time-dependent Hartree method (DP-MCTDH): An efficient approach for multidimensional quantum dynamics},
author = {Henrik R. Larsson and David J. Tannor},
journal= {arXiv preprint arXiv:1705.02769},
year = {2017}
}