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Calculating the thermal rate constant with exponential speedup on a quantum computer
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It is shown how to formulate the ubiquitous quantum chemistry problem of calculating the thermal rate constant on a quantum computer. The resulting exact algorithm scales exponentially faster with the dimensionality of the system than all known ``classical'' algorithms for this problem.
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“The first quantum algorithms suited particularly for quantum chemistry appeared as early as the late 1990s. These include, for instance, simulating fermionic Hamiltonians 43 and the quantum algorithm for calculating thermal rate constant efficiently 44 .”
From Quantum Chemistry in the Age of Quantum Computing (2019) · cites this paper as [43]
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“It has been shown that quantum computers avoid the dynamical sign problem 43 providing a more effective alternative to classical methods for quantum simulation.”
From Quantum Chemistry in the Age of Quantum Computing (2019) · cites this paper as [43]
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“Quantum computation circumvents the main issues encountered in classical methods by maintaining a highly entangled quantum state which may not admit efficient classical description, enabling a fundamentally different approach to realizing the unitary evolution and in doing so avoids the dynamical sign problem 43 .”
From Quantum Chemistry in the Age of Quantum Computing (2019) · cites this paper as [43]
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“For example, an efficient algorithm for calculating the thermal rate constant was given in (Lidar and Wang, 1999).”
MethodQuantum computational chemistry
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The Variational Quantum Eigensolver: A review of methods and best practices
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Metadata
- Authors
- Lidar, D. A., & Wang, H.
- Affiliations
- University of California, Berkeley (US)
- Venue
- Physical Review E
- Publisher
- American Physical Society (APS)
- Published
- 1999-02-01
- Volume
- 59
- Issue
- 2
- Pages
- 2429-2438
- ISSN
- 1063-651X (ISSN-L)
- 1095-3787
- OpenAlex
- W1997740743
- Cited by
- 115
- References
- 115
- Citations by year
- 2026: 5 · 2025: 7 · 2024: 1 · 2023: 3 · 2022: 6 · 2021: 9 · 2020: 4 · 2019: 5 · 2018: 7 · 2017: 3 · 2016: 2 · 2015: 3 · 2014: 15 · 2013: 4 · 2012: 6
- FWCI
- 0.83
- Type
- journal article
- Language
- en
- Open access
- green
- arxiv.org
- Locations
- Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- arXiv (Cornell University)
- Topics
- Physical Sciences › Computer Science › Artificial Intelligence › Quantum Computing Algorithms and Architecture
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Quantum many-body systems
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Keywords
- thermal rate constants, quantum computing, quantum algorithms, exponential speedup, reaction rate, quantum chemistry, algorithmic complexity
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