HEOM-QUICK2: a general-purpose simulator for fermionic many-body open quantum systems -- An Update

TL;DR

HEOM-QUICK2 is a new, versatile, and efficient simulator for fermionic many-body open quantum systems, enabling precise modeling of complex quantum phenomena and non-equilibrium dynamics in various scientific fields.

Contribution

This paper introduces HEOM-QUICK2, an improved and general-purpose computational tool based on fermionic hierarchical equations of motion, with enhanced accuracy, stability, and efficiency over its predecessor.

Findings

Demonstrates accurate simulation of low-energy spin excitations.

Shows improved numerical stability for long-time dynamics.

Validates the tool on strongly correlated quantum impurity systems.

Abstract

Many-body open quantum systems (OQS) have a profound impact on various subdisciplines of physics, chemistry, and biology. Thus, the development of a computer program capable of accurately, efficiently, and versatilely simulating many-body OQS is highly desirable. In recent years, we have focused on the advancement of numerical algorithms based on the fermionic hierarchical equations of motion (HEOM) theory. Being in-principle exact, this approach allows for the precise characterization of many-body correlations, non-Markovian memory, and non-equilibrium thermodynamic conditions. These efforts now lead to the establishment of a new computer program, HEOM for QUantum Impurity with a Correlated Kernel, version 2 (HEOM-QUICK2), which, to the best of our knowledge, is currently the only general-purpose simulator for fermionic many-body OQS. Compared with version 1, the HEOM-QUICK2 program features more efficient solvers for stationary states, more accurate treatment of non-Markovian memory, and improved numerical stability for long-time dissipative dynamics. Integrated with quantum chemistry software, HEOM-QUICK2 has become a valuable theoretical tool for the precise simulation of realistic many-body OQS, particularly the single atomic or molecular junctions. Furthermore, the unprecedented precision achieved by HEOM-QUICK2 enables accurate simulation of low-energy spin excitations and coherent spin relaxation. The unique usefulness of HEOM-QUICK2 is demonstrated through several examples of strongly correlated quantum impurity systems under non-equilibrium conditions. Thus, the new HEOM-QUICK2 program offers a powerful and comprehensive tool for studying many-body OQS with exotic quantum phenomena and exploring applications in various disciplines.