Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:2408.03924 · npj Computational Materials

A universal black-box quantum Monte Carlo approach to quantum phase transitions

Nic Ezzell, Lev Barash, Itay Hen

Published Dec 6, 2025• 4 citations
arXivHTMLPDF

Abstract

Abstract We derive exact, universal, closed-form quantum Monte Carlo estimators for finite-temperature energy susceptibility and fidelity susceptibility, applicable to essentially arbitrary Hamiltonians. Combined with recent advancements in Monte Carlo, our approach enables a black-box framework for studying quantum phase transitions —without requiring prior knowledge of an order parameter or the manual design of model-specific ergodic quantum Monte Carlo update rules. We demonstrate the utility of our method by applying a single implementation to the transverse-field Ising model, the XXZ model, and an ensemble of models related by random unitaries.

DOI
10.1038/s41524-025-01891-0

Related papers

Quantum critical scaling of fidelity susceptibility

A. Fabricio Albuquerque, Fabien Alet, Clément Sire +1 more

The behavior of the ground-state fidelity susceptibility in the vicinity of a quantum critical point is investigated. We derive scaling relations describing its singular behavior in the quantum critical regime. Unlike in previous studies, these relations are solely expressed in terms of conventional critical exponents. We also describe in detail a quantum Monte Carlo scheme that allows for the evaluation of the fidelity susceptibility for a large class of many-body systems and apply it in the study of the quantum phase transition for the transverse-field Ising model on the square lattice. Finite-size analysis applied to the so-obtained numerical results confirms the validity of our scaling relations. Furthermore, we analyze the properties of a closely related quantity, the ground-state energy's second derivative, which can be numerically evaluated in a particularly efficient way. The usefulness of both quantities as alternative indicators of quantum criticality is examined.

arXiv:0912.2689•Physical Review B•Feb 18, 2010•211 citations

Quantum Monte Carlo algorithm for arbitrary spin-1/2 Hamiltonians

Lev Barash, Arman Babakhani, Itay Hen

We present a universal parameter-free quantum Monte Carlo (QMC) algorithm designed to simulate arbitrary spin- 1/2 Hamiltonians. To ensure the convergence of the Markov chain to equilibrium for every conceivable case, we devise a clear and simple automated protocol that produces QMC updates that are provably ergodic and satisfy detailed balance. We demonstrate the applicability and versatility of our method by considering several illustrative examples, including the simulation of the XY model on a triangular lattice, the toric code, and random k -local Hamiltonians. Published by the American Physical Society 2024

arXiv:2307.06503•Physical Review Research•Mar 14, 2024•5 citations

Finite-Temperature Dynamical Phase Diagram of the $2+1$D Quantum Ising Model

Lucas Katschke, Roland C. Farrell, Umberto Borla +2 more

Mapping finite-temperature dynamical phase diagrams of quantum many-body models is a necessary step towards establishing a framework of far-from-equilibrium quantum many-body universality. However, this is quite difficult due, in part, to the severe challenges in representing the volume-law entanglement that is generated under nonequilibrium dynamics at finite temperatures. Here, we address these challenges with an efficient equilibrium quantum Monte Carlo (QMC) framework for computing the finite-temperature dynamical phase diagram. Our method uses energy conservation and the self-thermalizing properties of ergodic quantum systems to determine observables at late times after a quantum quench. We use this technique to chart the dynamical phase diagram of the $2+1$D quantum Ising model generated by quenches of the transverse field in initial thermal states. Our approach allows us to track the evolution of dynamical phases as a function of both the initial temperature and transverse field. Surprisingly, we identify quenches in the ordered phase that cool the system as well as an interval of initial temperatures where it is possible to quench from the paramagnetic (PM) to ferromagnetic (FM) phases. Our method gives access to dynamical properties without explicitly simulating unitary time evolution, and is immediately applicable to other lattice geometries and interacting many-body systems. Finally, we propose a quantum simulation experiment on state-of-the-art digital quantum hardware to directly probe the predicted dynamical phases and their real-time formation.

quant-pharXiv:2602.16772•Feb 20, 2026•0 citations

Thermal Ising transitions in the vicinity of two-dimensional quantum critical points

Stephan Heßelmann, Stefan Weßel

The scaling of the transition temperature into an ordered phase close to a quantum critical point as well as the order parameter fluctuations inside the quantum critical region provide valuable information about universal properties of the underlying quantum critical point. Here, we employ quantum Monte Carlo simulations to examine these relations in detail for two-dimensional quantum systems that exhibit a finite-temperature Ising-transition line in the vicinity of a quantum critical point that belongs to the universality class of either (i) the three-dimensional Ising model for the case of the quantum Ising model in a transverse magnetic field on the square lattice or (ii) the chiral Ising transition for the case of a half-filled system of spinless fermions on the honeycomb lattice with nearest-neighbor repulsion. While the first case allows large-scale simulations to assess the scaling predictions to a high precision in terms of the known values for the critical exponents at the quantum critical point, for the later case, we extract values of the critical exponents $\ensuremath{\nu}$ and $\ensuremath{\eta}$, related to the order parameter fluctuations, which we discuss in relation to other recent estimates from ground-state quantum Monte Carlo calculations as well as analytical approaches.

arXiv:1602.02096•Physical review. B./Physical review. B•Apr 27, 2016•78 citations

Strong-coupling expansions at finite temperatures: Application to quantum disordered and quantum critical phases

N. Elstner, Rajiv R. P. Singh

By combining conventional finite-temperature many-body perturbation theory with cluster expansions, we develop a systematic method to carry out high order arbitrary temperature perturbative calculations on a computer. The method is well suited to studying the thermodynamic properties of quantum disordered and quantum critical phases at finite temperatures. As an application, we calculate the magnetic susceptibility, internal energy, and specific heat of the bilayer Heisenberg model. It is shown that for a wide range of coupling constants these expansions show excellent convergence at all temperatures. Comparing the direct series (without extrapolations) for the bulk susceptibility to quantum Monte Carlo simulations we find an almost perfect agreement between the two methods even at the quantum critical coupling separating the dimerized and antiferromagnetic phases. The convergence fails only at very low temperatures, which are also difficult to reach by quantum Monte Carlo simulations.

arXiv:cond-mat/9710286•Physical review. B, Condensed matter•Apr 1, 1998•10 citations

Transition-Matrix Monte Carlo Method for Quantum Systems

Chiaki Yamaguchi, Naoki Kawashima, Yutaka Okabe

We propose an efficient method for Monte Carlo simulation of quantum lattice models. Unlike most other quantum Monte Carlo methods, a single run of the proposed method yields the free energy and the entropy with high precision for the whole range of temperature. The method is based on several recent findings in Monte Carlo techniques, such as the loop algorithm and the transition matrix Monte Carlo method. In particular, we derive an exact relation between the DOS and the expectation value of the transition probability for quantum systems, which turns out to be useful in reducing the statistical errors in various estimates.

arXiv:cond-mat/0312645•Journal of the Physical Society of Japan•Jul 15, 2004•4 citations
Abstract We derive exact, universal, closed-form quantum Monte Carlo estimators for finite-temperature energy susceptibility and fidelity susceptibility, applicable to essentially arbitrary Hamiltonians. Combined with recent advancements in Monte Carlo, our approach enables a black-box framework for studying quantum phase transitions —without requiring prior knowledge of an order parameter or the manual design of model-specific ergodic quantum Monte Carlo update rules. We demonstrate the utility of our method by applying a single implementation to the transverse-field Ising model, the XXZ model, and an ensemble of models related by random unitaries.
The behavior of the ground-state fidelity susceptibility in the vicinity of a quantum critical point is investigated. We derive scaling relations describing its singular behavior in the quantum critical regime. Unlike in previous studies, these relations are solely expressed in terms of conventional critical exponents. We also describe in detail a quantum Monte Carlo scheme that allows for the evaluation of the fidelity susceptibility for a large class of many-body systems and apply it in the study of the quantum phase transition for the transverse-field Ising model on the square lattice. Finite-size analysis applied to the so-obtained numerical results confirms the validity of our scaling relations. Furthermore, we analyze the properties of a closely related quantity, the ground-state energy's second derivative, which can be numerically evaluated in a particularly efficient way. The usefulness of both quantities as alternative indicators of quantum criticality is examined.
We present a universal parameter-free quantum Monte Carlo (QMC) algorithm designed to simulate arbitrary spin- 1/2 Hamiltonians. To ensure the convergence of the Markov chain to equilibrium for every conceivable case, we devise a clear and simple automated protocol that produces QMC updates that are provably ergodic and satisfy detailed balance. We demonstrate the applicability and versatility of our method by considering several illustrative examples, including the simulation of the XY model on a triangular lattice, the toric code, and random k -local Hamiltonians. Published by the American Physical Society 2024
Finite-Temperature Dynamical Phase Diagram of the 2+12+12+1D Quantum Ising Model
Mapping finite-temperature dynamical phase diagrams of quantum many-body models is a necessary step towards establishing a framework of far-from-equilibrium quantum many-body universality. However, this is quite difficult due, in part, to the severe challenges in representing the volume-law entanglement that is generated under nonequilibrium dynamics at finite temperatures. Here, we address these challenges with an efficient equilibrium quantum Monte Carlo (QMC) framework for computing the finite-temperature dynamical phase diagram. Our method uses energy conservation and the self-thermalizing properties of ergodic quantum systems to determine observables at late times after a quantum quench. We use this technique to chart the dynamical phase diagram of the 2+12+12+1D quantum Ising model generated by quenches of the transverse field in initial thermal states. Our approach allows us to track the evolution of dynamical phases as a function of both the initial temperature and transverse field. Surprisingly, we identify quenches in the ordered phase that cool the system as well as an interval of initial temperatures where it is possible to quench from the paramagnetic (PM) to ferromagnetic (FM) phases. Our method gives access to dynamical properties without explicitly simulating unitary time evolution, and is immediately applicable to other lattice geometries and interacting many-body systems. Finally, we propose a quantum simulation experiment on state-of-the-art digital quantum hardware to directly probe the predicted dynamical phases and their real-time formation.
The scaling of the transition temperature into an ordered phase close to a quantum critical point as well as the order parameter fluctuations inside the quantum critical region provide valuable information about universal properties of the underlying quantum critical point. Here, we employ quantum Monte Carlo simulations to examine these relations in detail for two-dimensional quantum systems that exhibit a finite-temperature Ising-transition line in the vicinity of a quantum critical point that belongs to the universality class of either (i) the three-dimensional Ising model for the case of the quantum Ising model in a transverse magnetic field on the square lattice or (ii) the chiral Ising transition for the case of a half-filled system of spinless fermions on the honeycomb lattice with nearest-neighbor repulsion. While the first case allows large-scale simulations to assess the scaling predictions to a high precision in terms of the known values for the critical exponents at the quantum critical point, for the later case, we extract values of the critical exponents $\ensuremath{\nu}$ and $\ensuremath{\eta}$, related to the order parameter fluctuations, which we discuss in relation to other recent estimates from ground-state quantum Monte Carlo calculations as well as analytical approaches.
By combining conventional finite-temperature many-body perturbation theory with cluster expansions, we develop a systematic method to carry out high order arbitrary temperature perturbative calculations on a computer. The method is well suited to studying the thermodynamic properties of quantum disordered and quantum critical phases at finite temperatures. As an application, we calculate the magnetic susceptibility, internal energy, and specific heat of the bilayer Heisenberg model. It is shown that for a wide range of coupling constants these expansions show excellent convergence at all temperatures. Comparing the direct series (without extrapolations) for the bulk susceptibility to quantum Monte Carlo simulations we find an almost perfect agreement between the two methods even at the quantum critical coupling separating the dimerized and antiferromagnetic phases. The convergence fails only at very low temperatures, which are also difficult to reach by quantum Monte Carlo simulations.
We propose an efficient method for Monte Carlo simulation of quantum lattice models. Unlike most other quantum Monte Carlo methods, a single run of the proposed method yields the free energy and the entropy with high precision for the whole range of temperature. The method is based on several recent findings in Monte Carlo techniques, such as the loop algorithm and the transition matrix Monte Carlo method. In particular, we derive an exact relation between the DOS and the expectation value of the transition probability for quantum systems, which turns out to be useful in reducing the statistical errors in various estimates.