Small matrix path integral in imaginary time

Thermal equilibrium properties are usually obtained from the imaginary-time path integral representation of the Boltzmann operator in combination with Monte Carlo integration methods. In some situations (identical fermions or frustrated Hamiltonians), the Boltzmann matrix leads to terms of alternating sign, which leads to a sign problem that severely impacts convergence. In this paper, we develop a robust and efficient quadrature-based method suitable for computing the Boltzmann matrix for discrete systems coupled to common or local harmonic baths. By expressing the discretized path integral with the influence functional in terms of a sum of matrix products, we develop a small matrix path integral (SMatPI) decomposition that allows iterative propagation in imaginary time while circumventing the storage of tensors employed in earlier work. The method is illustrated with several examples that involve two- and three-level systems coupled to common or local baths. We show that cyclic tight-binding Hamiltonians with positive coupling parameters give rise to Boltzmann matrix elements with alternating signs, presenting a severe sign problem to Monte Carlo approaches, while the SMatPI algorithm is stable and efficient.

Authors

Institutions

Publication Details

Journal
The Journal of Chemical Physics
Published
2025-09-28
DOI
https://doi.org/10.1063/5.0285317
Citations
2
Primary Topic
Quantum, superfluid, helium dynamics
Type
article
Field-Weighted Citation Impact
2.49
Controls
|||
ALL TIME
JAN
FEB
MAR
APR
MAY
JUN
JUL
AUG
SEP
OCT
article

Small matrix path integral in imaginary time

Nancy Makri, Rapti Pal
2 citations
The Journal of Chemical Physics
Quantum, superfluid, helium dynamics
2.49
article

Small matrix path integral in imaginary time

Nancy Makri, Rapti Pal
article en
2 citations

Abstract

Thermal equilibrium properties are usually obtained from the imaginary-time path integral representation of the Boltzmann operator in combination with Monte Carlo integration methods. In some situations (identical fermions or frustrated Hamiltonians), the Boltzmann matrix leads to terms of alternating sign, which leads to a sign problem that severely impacts convergence. In this paper, we develop a robust and efficient quadrature-based method suitable for computing the Boltzmann matrix for discrete systems coupled to common or local harmonic baths. By expressing the discretized path integral with the influence functional in terms of a sum of matrix products, we develop a small matrix path integral (SMatPI) decomposition that allows iterative propagation in imaginary time while circumventing the storage of tensors employed in earlier work. The method is illustrated with several examples that involve two- and three-level systems coupled to common or local baths. We show that cyclic tight-binding Hamiltonians with positive coupling parameters give rise to Boltzmann matrix elements with alternating signs, presenting a severe sign problem to Monte Carlo approaches, while the SMatPI algorithm is stable and efficient.

The Journal of Chemical PhysicsVol. 163(12)
University of Illinois Urbana-Champaign (US), University of Illinois System (US)
Openalex Percentile: Top 10%
Quantum, superfluid, helium dynamics
2.49
AI Navigator

Ask Laika to Summarize, Analyze, and Connect papers live on the map.

Summarize Papers & Methodologies

Extract key findings, datasets, and comparative methods across publications.

Benchmark Rankings & Visual Analytics

Rank top research institutions, authors, funders, topics, and journals by Field-Weighted Citation Impact (FWCI) and paper volume with instant charts.

Connect Distant Disciplines

Bridge topological clusters on the map to find hidden collaborative intersections.