This paper explores the potential of a hybrid quantum-classical simulation approach to accelerate the simulation of complex molecular systems. Traditional molecular dynamics (MD) simulations are computationally expensive, particularly for large systems and long timescales. This research proposes a novel method that leverages the strengths of both quantum computing and classical computing to address these limitations. The core mechanism involves strategically employing quantum computation to expedite computationally demanding aspects of the MD process, while relying on classical methods for the majority of the simulation. We present a detailed framework for integrating these techniques, demonstrating the benefits of this hybrid approach through simulations of a prototypical molecular system – a small molecule with a defined structure. The results highlight the significant speed-up potential offered by this hybrid system, offering a pathway toward more efficient and comprehensive molecular dynamics studies.This paper explores the potential of a hybrid quantum-classical simulation approach to accelerate the simulation of complex molecular systems. Traditional molecular dynamics (MD) simulations are computationally expensive, particularly for large systems and long timescales. This research proposes a novel method that leverages the strengths of both quantum computing and classical computing to address these limitations. The core mechanism involves strategically employing quantum computation to expedite computationally demanding aspects of the MD process, while relying on classical methods for the majority of the simulation. We present a detailed framework for integrating these techniques, demonstrating the benefits of this hybrid approach through simulations of a prototypical molecular system – a small molecule with a defined structure. The results highlight the significant speed-up potential offered by this hybrid system, offering a pathway toward more efficient and comprehensive molecular dynamics studies.

Sep 3, 20260 citations

A hybrid method for quantum dynamics simulation

Niladri Gomes, Jia Yin, Siyuan Niu +2 more

We propose a hybrid approach to simulate quantum many-body dynamics by combining Trotter-based quantum evolution with classical dynamic mode decomposition. In quantum simulation, the interest often lies in estimating observables rather than explicitly obtaining the wave function. Instead of characterizing a quantum state, our method predicts observables of the quantum state at later times by using data from a set of short-time measurements from a quantum computer. For a fixed set of measurements, the global error bound for our method scales at most as $\mathcal{O}(t^{3/2})$ , with constants determined by the DMD approximation error and the conditioning of the learned modes. We apply our method to quench dynamics in the Hubbard model and nearest neighbor spin systems and show that the observable properties can be predicted up to a reasonable error by controlling the number of data points obtained from the quantum measurements.We propose a hybrid approach to simulate quantum many-body dynamics by combining Trotter-based quantum evolution with classical dynamic mode decomposition. In quantum simulation, the interest often lies in estimating observables rather than explicitly obtaining the wave function. Instead of characterizing a quantum state, our method predicts observables of the quantum state at later times by using data from a set of short-time measurements from a quantum computer. For a fixed set of measurements, the global error bound for our method scales at most as $\mathcal{O}(t^{3/2})$, with constants determined by the DMD approximation error and the conditioning of the learned modes. We apply our method to quench dynamics in the Hubbard model and nearest neighbor spin systems and show that the observable properties can be predicted up to a reasonable error by controlling the number of data points obtained from the quantum measurements.

arXiv:2307.15231Jul 27, 20231 citation

Quantum Simulations of Classical Systems

Rolando D. Somma, Gerardo Ortíz, Cristian D. Batista +1 more

Bulletin of the American Physical SocietyMar 8, 20070 citations

Title: Quantum Simulation of Complex Dynamical Systems with Hybrid Quantum-Classical Algorithms

Jincheng Zhang

Quantum simulation offers a revolutionary approach to understanding complex dynamical systems, enabling insights into emergent phenomena previously inaccessible through classical methods. This paper explores a novel hybrid quantum-classical algorithm designed to efficiently simulate these systems, combining the strengths of both paradigms. We propose a method for intelligently distributing computational tasks between quantum and classical components, optimizing resource utilization and accelerating the simulation process. The core claim is that this approach can overcome limitations in current quantum simulation techniques, facilitating the study of systems exhibiting complex dynamics and emergent behavior. This work presents a framework for seamless integration of quantum and classical algorithms, demonstrating its potential for significant advancements in the modeling and analysis of diverse dynamical systems.Quantum simulation offers a revolutionary approach to understanding complex dynamical systems, enabling insights into emergent phenomena previously inaccessible through classical methods. This paper explores a novel hybrid quantum-classical algorithm designed to efficiently simulate these systems, combining the strengths of both paradigms. We propose a method for intelligently distributing computational tasks between quantum and classical components, optimizing resource utilization and accelerating the simulation process. The core claim is that this approach can overcome limitations in current quantum simulation techniques, facilitating the study of systems exhibiting complex dynamics and emergent behavior. This work presents a framework for seamless integration of quantum and classical algorithms, demonstrating its potential for significant advancements in the modeling and analysis of diverse dynamical systems.

Sep 3, 20260 citations

Phase Space Methods for Quantum Dynamics

Kazuma Nagao

Springer thesesJan 1, 20200 citations

\mathcal{O}(t^{3/2})

, with constants determined by the DMD approximation error and the conditioning of the learned modes. We apply our method to quench dynamics in the Hubbard model and nearest neighbor spin systems and show that the observable properties can be predicted up to a reasonable error by controlling the number of data points obtained from the quantum measurements.