Dynamical Simulations of Schr\"odinger's Equation via Rank-Adaptive Tensor Decompositions

TL;DR

This paper explores low-rank tensor methods, including BUG and TDVP algorithms, for efficient numerical simulation of Schrödinger's equation in large-scale quantum systems, balancing accuracy and computational cost.

Contribution

It introduces and compares tensor train and Tucker format approaches with rank-adaptivity for simulating quantum dynamics, highlighting their efficiency and scalability.

Findings

Rank-adaptive methods effectively balance accuracy and compression.

Numerical experiments show scalability with system size.

Tradeoffs between time-step size and truncation threshold are quantified.

Abstract

We study low-rank tensor methods for the numerical solution of Schr\"odinger's equation with time-independent and explicitly time-dependent Hamiltonians, motivated by large-scale simulations of many-body quantum systems and quantum computing devices subject to time-dependent control pulses. We outline the recent application of the "basis update and Galerkin" (BUG) method for tensor trains, and describe the established TDVP and TDVP-2 algorithms based on the time-dependent variational principle. For comparison, we also consider the BUG method in the Tucker format. All these approaches enable memory efficient representations of partially entangled quantum states and thereby mitigate the exponential cost of conventional state-vector formulations. The rank-adaptivity relies on the truncated singular value decomposition, in which the rank of a matrix is reduced by setting its smallest singular values to zero, based on a threshold parameter that controls the truncation error. Numerical experiments on representative time-independent and time-dependent Hamiltonian models quantify the tradeoff between accuracy and compression across methods, with particular attention to the interplay between the time-step and the truncation threshold, and how the computational effort scales with the number of sub-systems in the quantum system.