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arXiv:1701.01499 · Physical review. E

Off-diagonal expansion quantum Monte Carlo

Tameem Albash, Gene Wagenbreth, Itay Hen

Published Dec 20, 2017• 27 citations
arXivHTMLPDF

Abstract

We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a decomposition of the quantum partition function that can be viewed as a series expansion about its classical part. We argue that the algorithm not only provides a theoretical advancement in the field of quantum Monte Carlo simulations, but is optimally suited to tackle quantum many-body systems that exhibit a range of behaviors from "fully quantum" to "fully classical," in contrast to many existing methods. We demonstrate the advantages, sometimes by orders of magnitude, of the technique by comparing it against existing state-of-the-art schemes such as path integral quantum Monte Carlo and stochastic series expansion. We also illustrate how our method allows for the unification of quantum and classical thermal parallel tempering techniques into a single algorithm and discuss its practical significance.

DOI
10.1103/physreve.96.063309

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Abstract We present a quantum Monte Carlo algorithm for the simulation of general quantum and classical many-body models within a single unifying framework. The algorithm builds on a power series expansion of the quantum partition function in its off-diagonal terms and is both parameter-free and Trotter error-free. In our approach, the quantum dimension consists of products of elements of a permutation group. As such, it allows for the study of a very wide variety of models on an equal footing. To demonstrate the utility of our technique, we use it to clarify the emergence of the sign problem in the simulations of non-stoquastic physical models. We showcase the flexibility of our algorithm and the advantages it offers over existing state-of-the-art by simulating transverse-field Ising model Hamiltonians and comparing the performance of our technique against that of the stochastic series expansion algorithm. We also study a transverse-field Ising model augmented with randomly chosen two-body transverse-field interactions.
Computations of chemical systems' equilibrium properties and non-equilibrium dynamics have been suspected of being a "killer app" for quantum computers. This review highlights the recent advancements of quantum algorithms tackling complex sampling tasks in the key areas of computational chemistry: ground state, thermal state properties, and quantum dynamics calculations. We review a broad range of quantum algorithms, from hybrid quantum-classical to fully quantum, focusing on the traditional Monte Carlo family, including Markov chain Monte Carlo, variational Monte Carlo, projector Monte Carlo, path integral Monte Carlo, etc. We also cover other relevant techniques involving complex sampling tasks, such as quantum-selected configuration interaction, minimally entangled typical thermal states, entanglement forging, and Monte Carlo-flavored Lindbladian dynamics. We provide a comprehensive overview of these algorithms' classical and quantum counterparts, detailing their theoretical frameworks and discussing the potentials and challenges in achieving quantum computational advantages.
Quantum Monte Carlo (QMC) methods are essential for the numerical study of large-scale quantum many-body systems, yet their utility has been significantly hampered by the difficulty in computing key quantities such as off-diagonal operators and entanglement. This Letter introduces Bell-QMC, a novel QMC framework leveraging Bell sampling, a two-copy measurement protocol in the transversal Bell basis. We demonstrate that Bell-QMC enables an efficient and unbiased estimation of both challenging classes of observables, offering a significant advantage over previous QMC approaches. Notably, the entanglement across all system partitions can be computed in a single Bell-QMC simulation. We implement this method within the stochastic series expansion, where we design an efficient update scheme for sampling the configurations in the Bell basis. We demonstrate our algorithm in the one-dimensional transverse-field Ising model and the two-dimensional Z_{2} lattice gauge theory, extracting universal quantum features using only simple diagonal measurements. This Letter establishes Bell-QMC as a powerful framework that significantly expands the accessible quantum properties in QMC simulations, providing a substantial advantage over conventional QMC.
Quantum Monte Carlo (QMC) algorithms are among the most powerful classical methods for simulating quantum systems, yet their accuracy is often limited by the systematic errors in the approximations used, such as Trotterization. Here we introduce randomly compiled quantum Monte Carlo (RC-QMC) as a general framework that suppresses these systematic errors by averaging over a family of approximations rather than relying on a single fixed one. This strategy is grounded in the concept of randomized compiling from quantum computing, which suppresses errors by sampling over quantum gates, at essentially no additional computational cost. Consequently, our framework achieves a computational advantage over standard QMC methods when estimating a target state to a desired level of accuracy. We illustrate this advantage on two key Monte Carlo algorithms: (1) path integral quantum Monte Carlo for estimating thermal states, and (2) the quantum trajectories method for simulating open system dynamics. In aggregate, these results represent a cross-fertilization of quantum and classical algorithms, are readily generalizable to other QMC methods, and suggest wider applications in classical simulation.
Computations of chemical systems’ equilibrium properties and nonequilibrium dynamics have been suspected of being a “killer app” for quantum computers. This review highlights the recent advancements of quantum algorithms tackling complex sampling tasks in the key areas of computational chemistry: ground state, thermal state properties, and quantum dynamics calculations. We review a broad range of quantum algorithms, from hybrid quantum–classical to fully quantum, focusing on the traditional Monte Carlo family, including Markov chain Monte Carlo, variational Monte Carlo, projector Monte Carlo, path integral Monte Carlo, etc. We also cover other relevant techniques involving complex sampling tasks, such as quantum-selected configuration interaction, minimally entangled typical thermal states, entanglement forging, and Monte Carlo-flavored Lindbladian dynamics. We provide a comprehensive overview of these algorithms’ classical and quantum counterparts, detailing their theoretical frameworks and discussing the potentials and challenges in achieving quantum computational advantages.