ArticleNPJ quantum information2023
Towards practical and massively parallel quantum computing emulation for quantum chemistry.
Article in NPJ quantum information, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed.
- Large-Scale Quantum Computing Emulation for Accurate Triplet States of Ir(III) and Pt(II) Phosphorescent Emitters.Journal of the American Chemical Society · 2026Article
- Hybrid HPC and Quantum Computing Framework for Multiscale Modeling of Chemical Systems.Journal of chemical theory and computation · 2026Article
- Why Computational Photochemistry Is Challenging and Will Probably Remain So: A Quantum Chemist's Perspective.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Quantum Embedding of Non-Local Quantum Many-Body Interactions in an Prototypal Anti-Tumor Vaccine Metalloprotein on Near-Term Quantum Computing Hardware.International journal of molecular sciences · 2025Article
- Accurate quantum-centric simulations of intermolecular interactions.Communications physics · 2025Article
- A Vision for the Future of Multiscale Modeling.ACS physical chemistry Au · 2024Review
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8 authors.
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Abstract
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 explorations. Therefore, it is valuable to emulate quantum computing on classical computers for developing quantum algorithms and validating quantum hardware. However, existing simulators mostly suffer from the memory bottleneck so developing the approaches for large-scale quantum chemistry calculations remains challenging. Here we demonstrate a high-performance and massively parallel variational quantum eigensolver (VQE) simulator based on matrix product states, combined with embedding theory for solving large-scale quantum computing emulation for quantum chemistry on HPC platforms. We apply this method to study the torsional barrier of ethane and the quantification of the protein-ligand interactions. Our largest simulation reaches 1000 qubits, and a performance of 216.9 PFLOP/s is achieved on a new Sunway supercomputer, which sets the state-of-the-art for quantum computing emulation for quantum chemistry.
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