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

Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences

Experimental study of quantum simulation for quantum chemistry with a nuclear magnetic resonance simulator

Dawei Lu, Nanyang Xu, Boruo Xu, Zhaokai Li, Hongwei Chen, Xinhua Peng, Rui‐Xue Xu, Jiangfeng Du

Published Sep 3, 2012• 6 citations
Publisher

Abstract

Quantum computers have been proved to be able to mimic quantum systems efficiently in polynomial time. Quantum chemistry problems, such as static molecular energy calculations and dynamical chemical reaction simulations, become very intractable on classical computers with scaling up of the system. Therefore, quantum simulation is a feasible and effective approach to tackle quantum chemistry problems. Proof-of-principle experiments have been implemented on the calculation of the hydrogen molecular energies and one-dimensional chemical isomerization reaction dynamics using nuclear magnetic resonance systems. We conclude that quantum simulation will surpass classical computers for quantum chemistry in the near future.

DOI
10.1098/rsta.2011.0360

Related papers

Quantum chemistry simulation on quantum computers: theories and experiments

Dawei Lu, Boruo Xu, Nanyang Xu +5 more

It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.

Physical Chemistry Chemical Physics•Jan 1, 2012•43 citations

Simulation of Chemical Isomerization Reaction Dynamics on a NMR Quantum Simulator

Dawei Lu, Nanyang Xu, Rui‐Xue Xu +4 more

Quantum simulation can beat current classical computers with minimally a few tens of qubits. Here we report an experimental demonstration that a small nuclear-magnetic-resonance quantum simulator is already able to simulate the dynamics of a prototype laser-driven isomerization reaction using engineered quantum control pulses. The experimental results agree well with classical simulations. We conclude that the quantum simulation of chemical reaction dynamics not computable on current classical computers is feasible in the near future.

arXiv:1105.4228•Physical Review Letters•Jul 5, 2011•73 citations

Experimental Quantum Simulation of Chemical Dynamics

Tomas Navickas, Ryan J. MacDonell, Christophe H. Valahu +10 more

Accurate simulation of dynamic processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many logical qubits and gates, placing practical applications beyond existing technology. Here, we carry out the first quantum simulations of chemical dynamics by employing a more hardware-efficient encoding scheme that uses both qubits and bosonic degrees of freedom. Our trapped-ion device accurately simulates the dynamics of nonadiabatic chemical processes, which are among the most difficult problems in computational chemistry because they involve strong coupling between electronic and nuclear motions. We demonstrate the programmability and versatility of our approach by simulating the dynamics of three different molecules, as well as open-system dynamics in the condensed phase, all with the same quantum resources. Our approach requires orders of magnitude fewer resources than equivalent qubit-only quantum simulations, demonstrating the potential of using hybrid encoding schemes to accelerate quantum simulations of complex chemical processes, which could have applications in fields ranging from energy conversion and storage to biology and drug design.

arXiv:2409.04044•Journal of the American Chemical Society•May 14, 2025•25 citations

End-to-End Simulation of Chemical Dynamics on a Quantum Computer

Elliot C. Eklund, Arkin Tikku, Patrick Sinnott +4 more

Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks down. Quantum computers could simulate quantum-chemical dynamics more efficiently than classical computers, but there is currently no complete quantum algorithm for calculating dynamical observables to within a known error. Here, we develop an efficient, end-to-end quantum algorithm for simulating chemical dynamics that avoids all uncontrolled approximations (including the Born-Oppenheimer approximation) and whose error is bounded subject to mild assumptions. To do so, we treat the nuclei and the electrons on an equal footing and simulate the full molecular wavefunction on a momentum-space grid in first quantization, including all algorithmic steps: initial-state preparation, time evolution using qubitization, and measurement of chemical observables such as reaction yields and rates. Our work gives the first algorithm for quantum simulation of chemistry whose end-to-end complexity achieves sublinear scaling in the size of the grid. We achieve this by developing an exponentially faster method for initial-state-preparation. Photochemistry is a likely early application of our algorithm and we estimate resources required for end-to-end simulations of non-adiabatic dynamics of atmospherically important molecules. Classically intractable photochemical computations could be performed using resources comparable to those required for other chemical applications of quantum computing.

quant-pharXiv:2603.19007•Mar 20, 2026•0 citations

Applications of Quantum Computing in the Field of Chemistry

Marc Maußner

Using quantum computers to tackle problems in chemistry is one of the first and most promising fields of application for near-term available quantum computers in the noisy intermediate-scale quantum computer (NISQ) era. To present applications, we start from small examples well known in classical computing and move to open questions we—all of humanity—face in solving issues like reducing the amount of energy needed to produce fertilizers and optimizing the underlying chemical reaction. We begin with the general process of simulating chemical molecules with quantum computers. Our first goal is to use potential energy surface calculation to determine the bonding energy of H2. We then adapt the example to CO2 and the metal—organic frameworks used in direct air capture. We show the adaptions and restrictions for current quantum computer hardware with a limited number of qubits during the NISQ era. We present the Haber— Bosch process and its importance for all humanity and investigate how and in which areas quantum computing can be applied in future research. We conclude the chapter by outlining what still needs to be done in research to constructively apply quantum computing in chemistry.

Apple Academic Press eBooks•Feb 19, 2026•0 citations

ChemiQ: A Chemistry Simulator for Quantum Computer

Qingchun Wang, Huanyu Liu, Qingsong Li +5 more

Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly de-scribe strong correlation and complex systems, which are the great challenge in current chemistry simulation. In this paper, we will present a standalone quantum simulation tool for chemistry, ChemiQ, which is designed to assist people carry out chemical research or molecular calculation on real or virtual quantum computers. Under the idea of modular programming in C++ language, the software is designed as a full-stack tool without third-party physics or chemistry application packages. It provides services as follow: visually construct molecular structure, quickly simulate ground-state energy, scan molecular potential energy curve by distance or angle, study chemical reaction, and return calculation results graphically after analysis.

arXiv:2106.10162•Jun 18, 2021•6 citations
Quantum computers have been proved to be able to mimic quantum systems efficiently in polynomial time. Quantum chemistry problems, such as static molecular energy calculations and dynamical chemical reaction simulations, become very intractable on classical computers with scaling up of the system. Therefore, quantum simulation is a feasible and effective approach to tackle quantum chemistry problems. Proof-of-principle experiments have been implemented on the calculation of the hydrogen molecular energies and one-dimensional chemical isomerization reaction dynamics using nuclear magnetic resonance systems. We conclude that quantum simulation will surpass classical computers for quantum chemistry in the near future.
It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.
Quantum simulation can beat current classical computers with minimally a few tens of qubits. Here we report an experimental demonstration that a small nuclear-magnetic-resonance quantum simulator is already able to simulate the dynamics of a prototype laser-driven isomerization reaction using engineered quantum control pulses. The experimental results agree well with classical simulations. We conclude that the quantum simulation of chemical reaction dynamics not computable on current classical computers is feasible in the near future.
Accurate simulation of dynamic processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many logical qubits and gates, placing practical applications beyond existing technology. Here, we carry out the first quantum simulations of chemical dynamics by employing a more hardware-efficient encoding scheme that uses both qubits and bosonic degrees of freedom. Our trapped-ion device accurately simulates the dynamics of nonadiabatic chemical processes, which are among the most difficult problems in computational chemistry because they involve strong coupling between electronic and nuclear motions. We demonstrate the programmability and versatility of our approach by simulating the dynamics of three different molecules, as well as open-system dynamics in the condensed phase, all with the same quantum resources. Our approach requires orders of magnitude fewer resources than equivalent qubit-only quantum simulations, demonstrating the potential of using hybrid encoding schemes to accelerate quantum simulations of complex chemical processes, which could have applications in fields ranging from energy conversion and storage to biology and drug design.
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks down. Quantum computers could simulate quantum-chemical dynamics more efficiently than classical computers, but there is currently no complete quantum algorithm for calculating dynamical observables to within a known error. Here, we develop an efficient, end-to-end quantum algorithm for simulating chemical dynamics that avoids all uncontrolled approximations (including the Born-Oppenheimer approximation) and whose error is bounded subject to mild assumptions. To do so, we treat the nuclei and the electrons on an equal footing and simulate the full molecular wavefunction on a momentum-space grid in first quantization, including all algorithmic steps: initial-state preparation, time evolution using qubitization, and measurement of chemical observables such as reaction yields and rates. Our work gives the first algorithm for quantum simulation of chemistry whose end-to-end complexity achieves sublinear scaling in the size of the grid. We achieve this by developing an exponentially faster method for initial-state-preparation. Photochemistry is a likely early application of our algorithm and we estimate resources required for end-to-end simulations of non-adiabatic dynamics of atmospherically important molecules. Classically intractable photochemical computations could be performed using resources comparable to those required for other chemical applications of quantum computing.
Using quantum computers to tackle problems in chemistry is one of the first and most promising fields of application for near-term available quantum computers in the noisy intermediate-scale quantum computer (NISQ) era. To present applications, we start from small examples well known in classical computing and move to open questions we—all of humanity—face in solving issues like reducing the amount of energy needed to produce fertilizers and optimizing the underlying chemical reaction. We begin with the general process of simulating chemical molecules with quantum computers. Our first goal is to use potential energy surface calculation to determine the bonding energy of H2. We then adapt the example to CO2 and the metal—organic frameworks used in direct air capture. We show the adaptions and restrictions for current quantum computer hardware with a limited number of qubits during the NISQ era. We present the Haber— Bosch process and its importance for all humanity and investigate how and in which areas quantum computing can be applied in future research. We conclude the chapter by outlining what still needs to be done in research to constructively apply quantum computing in chemistry.
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly de-scribe strong correlation and complex systems, which are the great challenge in current chemistry simulation. In this paper, we will present a standalone quantum simulation tool for chemistry, ChemiQ, which is designed to assist people carry out chemical research or molecular calculation on real or virtual quantum computers. Under the idea of modular programming in C++ language, the software is designed as a full-stack tool without third-party physics or chemistry application packages. It provides services as follow: visually construct molecular structure, quickly simulate ground-state energy, scan molecular potential energy curve by distance or angle, study chemical reaction, and return calculation results graphically after analysis.