Time Evolution of ML-MCTDH Wavefunctions II: Application of the Projector Splitting Integrator

TL;DR

This paper demonstrates that the Projector Splitting Integrator (PSI) significantly improves the efficiency and stability of ML-MCTDH wavefunction evolution, especially for large and complex quantum systems, reducing computational costs by several orders of magnitude.

Contribution

It introduces a multi-layer PSI implementation that overcomes numerical instabilities in ML-MCTDH, enabling efficient simulation of large-scale wavefunctions with minimal regularization.

Findings

PSI requires 3-4 orders fewer Hamiltonian evaluations than standard ML-MCTDH.

PSI achieves 2-3 orders fewer Hamiltonian applications compared to regularization-based methods.

The approach successfully handles wavefunctions with up to 1.3 billion parameters in complex models.

Abstract

The multi-layer multiconfiguration time-dependent Hartree (ML-MCTDH) approach suffers from numerical instabilities whenever the wavefunction is weakly entangled. These instabilities arise from singularities in the equations of motion (EOMs) and necessitate the use of a regularization parameter. The Projector Splitting Integrator (PSI) has previously been presented as an approach for evolving ML-MCTDH wavefunctions that is free of singularities. Here we will discuss the implementation of the multi-layer PSI with a particular focus on how the steps required relate to those required to implement standard ML-MCTDH. We demonstrate the efficiency and stability of the PSI for large ML-MCTDH wavefunctions containing up to hundreds of thousands of nodes by considering a series of spin-boson models with up to $10^6$ bath modes, and find that for these problems the PSI requires roughly 3-4 orders of magnitude fewer Hamiltonian evaluations and 2-3 orders of magnitude fewer Hamiltonian applications than standard ML-MCTDH, and 2-3/1-2 orders of magnitude fewer evaluations/applications than approaches that use improved regularization schemes. Finally, we consider a series of significantly more challenging multi-spin-boson models that require much larger numbers of single-particle functions with wavefunctions containing up to $\sim 1.3\times 10^9$ parameters to obtain accurate dynamics.