ArticleScientific reports2024
Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing.
Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed, 21 citations in OpenAlex.
- Molecular Quantum Computations on a Protein.Journal of chemical theory and computation · 2026Article
- Quantum biology: From mechanisms to medicine.Clinical and translational medicine · 2026Review
- Quantum medicine: A quantum-mechanical framework for redox biology, disease and precision medicine.Clinical and translational medicine · 2026Review
- 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
- Molecular Docking in Drug Discovery: Techniques, Applications, and Advancements.Current medicinal chemistry · 2025Review
- Accurate quantum-centric simulations of intermolecular interactions.Communications physics · 2025Article
- Evaluating Variational Quantum Eigensolver Approaches for Simplified Models of Molecular Systems: A Case Study on Protocatechuic Acid.Molecules (Basel, Switzerland) · 2024Article
Corrections and comments
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Authors and funding
10 authors at 3 institutions in 2 countries.
Funding
Abstract
Quantum computers offer significant potential for complex system analysis, yet their application in large systems is hindered by limitations such as qubit availability and quantum hardware noise. While the variational quantum eigensolver (VQE) was proposed to address these issues, its scalability remains limited. Many efforts, including new ansätze and Hamiltonian modifications, have been made to overcome these challenges. In this work, we introduced the novel Fragment Molecular Orbital/Variational Quantum Eigensolver (FMO/VQE) algorithm. This method combines the fragment molecular orbital (FMO) approach with VQE and efficiently utilizes qubits for quantum chemistry simulations. Employing the UCCSD ansatz, the FMO/VQE achieved an absolute error of just 0.053 mHa with 8 qubits in a [Formula: see text] system using the STO-3G basis set, and an error of 1.376 mHa with 16 qubits in a [Formula: see text] system with the 6-31G basis set. These results indicated a significant advancement in scalability over conventional VQE, maintaining accuracy with fewer qubits. Therefore, our FMO/VQE method exemplifies how integrating fragment-based quantum chemistry with quantum algorithms can enhance scalability, facilitating more complex molecular simulations and aligning with quantum computing advancements.
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Registered trials
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