mpsqd: A matrix product state based Python package to simulate closed and open system quantum dynamics

Abstract

We introduce a Python package based on matrix product states (MPS) to simulate both the time-dependent Schrödinger equation (TDSE) and the hierarchical equations of motion (HEOM). The wave function in the TDSE or the reduced density operator/auxiliary density operators in the HEOM are represented using MPS. A matrix product operator (MPO) is then constructed to represent the Hamiltonian in the TDSE or the generalized Liouvillian in the HEOM. The fourth-order Runge-Kutta method and the time-dependent variational principle are used to propagate the MPS. Several examples, including the nonadiabatic interconversion dynamics of the pyrazine molecule, excitation energy transfer dynamics in molecular aggregates and photosynthetic light-harvesting complexes, the spin-boson model, a laser driven two-state model, the Holstein model, and charge transport in the Anderson impurity model, are presented to demonstrate the capability of the package.