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Analysis of Influencing Factors in Quantum Chemistry Simulation Based on VQE Algorithm [PDF]
EntropyThe Variational Quantum Eigensolver (VQE), as one of the most promising quantum algorithms in the Noisy Intermediate-Scale Quantum (NISQ) era, exhibits unique advantages in quantum chemistry simulations.
Meng Zhang, Jian Kang, Qian Wu, Bing Han
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Strong light-matter coupling in quantum chemistry and quantum photonics
Nanophotonics, 2018 In this article, we review strong light-matter coupling at the interface of materials science, quantum chemistry, and quantum photonics. The control of light and heat at thermodynamic limits enables exciting new opportunities for the rapidly converging ...
Flick Johannes +2 more
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Imaging quantum chemistry in action with quantum attomicroscopy [PDF]
Communications ChemistryUnderstanding how quantum electron and nuclei motions drive biomolecular reactions is a foundational challenge in quantum chemistry and biology. While ultrafast charge migration in DNA is theorized to influence genome stability and signaling, real-time ...
Nikolay V. Golubev, Mohammed Th. Hassan
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Universal quantum circuits for quantum chemistry [PDF]
Quantum, 2022 Universal gate sets for quantum computing have been known for decades, yet no universal gate set has been proposed for particle-conserving unitaries, which are the operations of interest in quantum chemistry.
Juan Miguel Arrazola +5 more
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Engineering bandgap of CsPbI3 over 1.7 eV with enhanced stability and transport properties
iScience, 2021 Summary: Potential multijunction application of CsPbI3 perovskite with silicon solar cells to reach efficiencies beyond the Shockley-Queisser limit motivates tremendous efforts to improve its phase stability and further enlarge its band gap between 1.7 ...
Shumao Xu +3 more
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Electrocatalysis with quantum chemistry [PDF]
EPJ Web of Conferences, 2022 The following article presents a brief introduction to modeling an electrochemical reaction. Two crucial concepts, oxidation-reduction and acid-base reactions, are briefly illustrated to understand the structural changes of the electro-catalyst.
Bhattacharyya Kalishankar
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Towards practical and massively parallel quantum computing emulation for quantum chemistry
npj Quantum Information, 2023 Quantum computing is moving beyond its early stage and seeking for commercial applications in chemical and biomedical sciences. In the current noisy intermediate-scale quantum computing era, the quantum resource is too scarce to support these ...
Honghui Shang +7 more
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QREChem: quantum resource estimation software for chemistry applications
Frontiers in Quantum Science and Technology, 2023 As quantum hardware continues to improve, more and more application scientists have entered the field of quantum computing. However, even with the rapid improvements in the last few years, quantum devices, especially for quantum chemistry applications ...
Matthew Otten +7 more
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QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry
SoftwareX, 2019 With constant improvements in the speed of computers, the importance of Quantum Monte Carlo (QMC) in chemistry is destined to increase substantially in the next decades, for both benchmark and routine calculations.
Vladimir Konkov, Roberto Peverati
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Physical chemistry education - The 2014 themed issue of chemistry education research and practice
LUMAT, 2015 The July 2014 issue of the Chemistry Education Research and Practice is dedicated to physical chemistry education. Major sub-themes are: the role of controversies in PC education, quantum chemistry, chemical thermodynamics (including a review of research
Georgios Tsaparlis, Odilla E. Finlayson
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