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

Frontiers in Optics

Quantum Chemistry on a Quantum Computer: First Steps and Prospects

B. P. Lanyon, James Daniel Whitfield, Geoff Gillett, M. E. Goggin, Marcelo Pereira de Almeida, Ivan Kassal, Jacob Biamonte, Masoud Mohseni, Benjamin James Powell, Marco Barbieri, Alán Aspuru‐Guzik, Andrew G. White

Published Jan 1, 2009• 0 citations
Publisher

Abstract

We use a photonic quantum computer to simulate the hydrogen molecule. This is the first experimental demonstration of efficient quantum chemistry, which promises to be a powerful new tool in biology, chemistry, and materials science.
DOI
10.1364/fio.2009.jwd3

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

Photonic Quantum Simulation

Andrew G. White

We review photonic quantum simulation, its use in biology, chemistry, computer science and physics, and its prospects for scaling given the latest advances in quantum photonics, notably in sources, detectors, and nonlinear interactions.

Conference on Lasers and Electro-Optics•Jan 1, 2016•1 citation

Photonic Quantum Simulation

Andrew G. White

We review photonic quantum simulation, its use in biology, chemistry, computer science and physics, and its prospects for scaling given the latest advances in quantum photonics, notably in sources, detectors, and nonlinear interactions.

Research in Optical Sciences•Jan 1, 2014•1 citation

A first exercise in quantum computing for molecular chemistry: the hydrogen molecule cation

Jed Brody, Shane Berhoff, Dixie Rose Baronofsky

Abstract Chemical simulation is expected to be one of the first practical applications of real quantum computers. Therefore, curricular materials should be developed to teach students the fundamentals of this very important topic. Even the simplest molecule, diatomic hydrogen, is tremendously complicated to simulate with a quantum computer. Much of the complexity is due to the interaction of the two electrons. As a first warm-up exercise in quantum computing for chemistry, we show how to simulate the hydrogen molecule cation, which has only one electron.

European Journal of Physics•Sep 3, 2026•0 citations

Scientific applications of quantum computing: challenges and opportunities

Bruno Camino, C. Richard A. Catlow, John Buckeridge +13 more

The predictive simulation of molecules and materials has had a broad and significant impact. It nevertheless remains constrained by the cost of accurately treating electronic correlation, excited states, and complex energy landscapes. Quantum computing offers a fundamentally different computational paradigm in which quantum states are encoded and manipulated directly rather than approximated on classical hardware. Here we discuss where this approach may provide a genuine scientific advantage in chemistry, materials science, and biochemistry. Promising directions include the high-accuracy treatment of correlated active spaces, improved excited-state simulations, and accelerated exploration of combinatorial structure spaces. The central challenge is therefore not qubit scaling alone, but demonstrably chemically meaningful gains in predictive reliability. We argue that near-term value is most likely to come from disciplined workflow integration rather than wholesale replacement of classical methods. Noisy physical devices, error-mitigated utility experiments, early fault-tolerant devices, and fully fault-tolerant quantum computers offer different scientific prospects, and claims of usefulness must be tied to the specific regime being discussed. Quantum computing will become scientifically valuable when it demonstrably reduces uncertainty in computed energies, rates, spectra, or materials stability after the full costs of state preparation, measurement, error handling, and coupling to classical simulation are included.

quant-pharXiv:2608.16568•Aug 18, 2026•0 citations

At the intersection of quantum computing and quantum chemistry

James Daniel Whitfield

Quantum chemistry is concerned with solving the Schrodinger equation for chemically relevant systems. This is typically done by making useful and systematic approximations which form the basis for model chemistries. A primary contribution of this dissertation, is taking concrete steps toward establishing a new model chemistry based on quantum computation. Electronic energies of the system can be efficiently obtained to fixed accuracy using quantum algorithms exploiting the ability of quantum computers to efficiently simulate the time evolution of quantum systems. The quantum circuits for simulation of arbitrary electronic Hamiltonians are given using quantum bits associated with single particle basis functions. This model chemistry is applied to hydrogen molecule as a case study where all necessary quantum circuits are clearly laid out. Furthermore, our collaboration to experimentally realize a simplified version of the hydrogen molecule quantum circuit is also included in this thesis. Finally, alternatives to the gate model of quantum computation are pursued by exploring models based on the quantum adiabatic theorem and on the generalization of random walks.

•Jan 1, 2011•0 citations
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.
Abstract Chemical simulation is expected to be one of the first practical applications of real quantum computers. Therefore, curricular materials should be developed to teach students the fundamentals of this very important topic. Even the simplest molecule, diatomic hydrogen, is tremendously complicated to simulate with a quantum computer. Much of the complexity is due to the interaction of the two electrons. As a first warm-up exercise in quantum computing for chemistry, we show how to simulate the hydrogen molecule cation, which has only one electron.
The predictive simulation of molecules and materials has had a broad and significant impact. It nevertheless remains constrained by the cost of accurately treating electronic correlation, excited states, and complex energy landscapes. Quantum computing offers a fundamentally different computational paradigm in which quantum states are encoded and manipulated directly rather than approximated on classical hardware. Here we discuss where this approach may provide a genuine scientific advantage in chemistry, materials science, and biochemistry. Promising directions include the high-accuracy treatment of correlated active spaces, improved excited-state simulations, and accelerated exploration of combinatorial structure spaces. The central challenge is therefore not qubit scaling alone, but demonstrably chemically meaningful gains in predictive reliability. We argue that near-term value is most likely to come from disciplined workflow integration rather than wholesale replacement of classical methods. Noisy physical devices, error-mitigated utility experiments, early fault-tolerant devices, and fully fault-tolerant quantum computers offer different scientific prospects, and claims of usefulness must be tied to the specific regime being discussed. Quantum computing will become scientifically valuable when it demonstrably reduces uncertainty in computed energies, rates, spectra, or materials stability after the full costs of state preparation, measurement, error handling, and coupling to classical simulation are included.
Quantum chemistry is concerned with solving the Schrodinger equation for chemically relevant systems. This is typically done by making useful and systematic approximations which form the basis for model chemistries. A primary contribution of this dissertation, is taking concrete steps toward establishing a new model chemistry based on quantum computation. Electronic energies of the system can be efficiently obtained to fixed accuracy using quantum algorithms exploiting the ability of quantum computers to efficiently simulate the time evolution of quantum systems. The quantum circuits for simulation of arbitrary electronic Hamiltonians are given using quantum bits associated with single particle basis functions. This model chemistry is applied to hydrogen molecule as a case study where all necessary quantum circuits are clearly laid out. Furthermore, our collaboration to experimentally realize a simplified version of the hydrogen molecule quantum circuit is also included in this thesis. Finally, alternatives to the gate model of quantum computation are pursued by exploring models based on the quantum adiabatic theorem and on the generalization of random walks.