Towards quantum chemistry on a quantum computer
Open accessAbstract
Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows exponentially with both the number of atoms and basis set size. A solution is to move to a radically different model of computing by building a quantum computer, which is a device that uses quantum systems themselves to store and process data. Here we report the application of the latest photonic quantum computer technology to calculate properties of the smallest molecular system: the hydrogen molecule in a minimal basis. We calculate the complete energy spectrum to 20 bits of precision and discuss how the technique can be expanded to solve large-scale chemical problems that lie beyond the reach of modern supercomputers. These results represent an early practical step toward a powerful tool with a broad range of quantum-chemical applications.
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Lanyon et al. (2010) employed a photonic quantum computer to solve a quantum chemistry problem, calculating the energies of the hydrogen molecule; the iterative phase estimation quantum algorithm was performed in full, and with classical computer assistance the complete energy spectrum was calculated up to 20 bits of precision.
“Recently, Lanyon et al. (2010) employed a photonic quantum computer to solve a quantum chemistry problem: calculation of the energies of the hydrogen molecule.In their experiment, the iterative phase estimation quantum algorithm was performed in full.With an assistance of a classical computer, it was possible to calculate the complete energy spectrum, up to 20 bits of precision.”
From Multiphoton entanglement and interferometry (2012) · cites this paper as Lanyon et al. (2010)
Recently there has been substantial progress in investigations of other possible candidates for AQS, such as photonic systems, photonic and polariton systems, and artificial lattices in solid state systems.
“Recently there has also been substantial progress in investigations of other possible candidates for AQS, such as photonic systems [31, 32, 34-36], photonic and polariton systems [33, 38-42], artificial lattices in solid state systems [44].”
From Can one trust quantum simulators? (2012) · cites this paper as [33]
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Quantum simulation of the wavefunction to probe frustrated Heisenberg spin systems
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A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons
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Owens, J. O., Broome, M. A., Biggerstaff, D. N., Goggin, M. E., Fedrizzi, A., Linjordet, T., Ams, M., Marshall, G. D., Twamley, J., Withford, M. J., et al. (2011) · New Journal of Physics · doi:10.1088/1367-2630/13/7/075003 · Cited by 135 · see citing works
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“Quantum mechanics has long been predicted to help solve computational problems in physics [1], chemistry [2], and machine learning [3] and to offer quantum security enhancement in communications [4], including a quantum secure Internet [5].”
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Müller, M., Hammerer, K., Zhou, Y. L., Roos, C. F., & Zoller, P. (2011) · New Journal of Physics · doi:10.1088/1367-2630/13/8/085007 · Cited by 127 · see citing works
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Self-citationUsing Quantum Computers for Quantum Simulation
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Linear Optics Simulation of Quantum Non-Markovian Dynamics
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Quantum Simulation of Interacting Fermion Lattice Models in Trapped Ions
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Constrained Variational Quantum Eigensolver: Quantum Computer Search Engine in the Fock Space
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Self-citationQuantum Simulation of the Majorana Equation and Unphysical Operations
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Machine learning phase transitions with a quantum processor
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Self-citationThe Shape of Full Configuration Interaction to Come
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- Authors
- Lanyon, B. P., Whitfield, J. D., Gillett, G. G., Goggin, M. E., Almeida, M. P., Kassal, I., Biamonte, J. D., Mohseni, M., Powell, B. J., Barbieri, M., Aspuru-Guzik, A., & White, A. G.
- Affiliations
- The University of Queensland (AU)
- Harvard University (US)
- Truman State University (US)
- Corresponding author
- Lanyon, B. P.
- ORCID
- Venue
- Nature Chemistry
- Published
- 2010-01-10
- Volume
- 2
- Issue
- 2
- Pages
- 106-111
- ISSN
- 1755-4330 (ISSN-L)
- 1755-4349
- OpenAlex
- W2117980155
- Semantic Scholar
- 1fd76f1c37b5d3e6cb3afdfa585393af3bb4bcb4
- Cited by
- 796
- References
- 60
- Citations by year
- 2026: 24 · 2025: 55 · 2024: 57 · 2023: 84 · 2022: 59 · 2021: 54 · 2020: 52 · 2019: 94 · 2018: 55 · 2017: 27 · 2016: 37 · 2015: 34 · 2014: 43 · 2013: 24 · 2012: 48
- FWCI
- 40.63
- Type
- journal article
- Language
- en
- Open access
- green
- arxiv.org
- Licence
- www.springer.com/tdm (tdm)
- Locations
- Nature Chemistry (publishedVersion)
- PubMed (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- Digital Access to Scholarship at Harvard (DASH) (Harvard University) (submittedVersion, cc-by)
- Iris (Roma Tre University) (submittedVersion)
- arXiv (Cornell University)
- Funders
- Intelligence Advanced Research Projects Activity
- Army Research Office (W911NF)
- Topics
- Physical Sciences › Computer Science › Artificial Intelligence › Quantum Computing Algorithms and Architecture
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Quantum many-body systems
- Keywords
- quantum chemistry on quantum computers, photonic quantum computing, molecular hydrogen, energy spectrum, first-principles calculations, minimal basis sets, quantum simulation of molecules, computational cost scaling
- MeSH terms
- Algorithms, Computers, Hydrogen, Quantum Theory, Optical Phenomena
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