Inchworm Monte Carlo for exact non-adiabatic dynamics I. Theory and algorithms

TL;DR

This paper introduces the inchworm Monte Carlo method for exact real-time non-adiabatic dynamics, emphasizing its ability to mitigate the sign problem and improve scalability, demonstrated through the spin-boson model.

Contribution

It develops a novel inchworm Monte Carlo formalism with two expansion approaches and a cumulant version for better scaling, advancing the simulation of non-adiabatic quantum dynamics.

Findings

Suppresses the dynamical sign problem

Formulates two distinct inchworm expansions

Develops a cumulant version with improved scaling

Abstract

In this paper we provide a detailed description of the inchworm Monte Carlo formalism for the exact study of real-time non-adiabatic dynamics. This method optimally recycles Monte Carlo information from earlier times to greatly suppress the dynamical sign problem. Using the example of the spin-boson model, we formulate the inchworm expansion in two distinct ways: The first with respect to an expansion in the system-bath coupling and the second as an expansion in the diabatic coupling. The latter approach motivates the development of a cumulant version of the inchworm Monte Carlo method, which has the benefit of improved scaling. This paper deals completely with methodology, while Paper II provides a comprehensive comparison of the performance of the inchworm Monte Carlo algorithms to other exact methodologies as well as a discussion of the relative advantages and disadvantages of each.