ArticleResearch (Washington, D.C.)2020
A Full Quantum Eigensolver for Quantum Chemistry Simulations.
Article in Research (Washington, D.C.), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- A Quantum Framework for Protein Binding-Site Structure Prediction on Utility-Level Quantum Processors.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Solving coupled non-linear schrödinger equations via quantum imaginary time evolution.The European physical journal. Special topics · 2025Article
- A Resource-Virtualized and Hardware-Aware Quantum Compilation Framework for Real Quantum Computing Processors.Research (Washington, D.C.) · 2025Article
- State preparation in a Jaynes-Cummings lattice with quantum optimal control.Scientific reports · 2023Article
- Assisted quantum simulation of open quantum systems.iScience · 2023Article
- Beating the Fault-Tolerance Bound and Security Loopholes for Byzantine Agreement with a Quantum Solution.Research (Washington, D.C.) · 2023Article
- Quantum Multi-Round Resonant Transition Algorithm.Entropy (Basel, Switzerland) · 2022Article
- Using Variational Quantum Algorithm to Solve the LWE Problem.Entropy (Basel, Switzerland) · 2022Article
- Quantum Simulation of Pseudo-Hermitian-Entropy (Basel, Switzerland) · 2022Article
- Quantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes.Scientific reports · 2022Article
- Implementation of quantum compression on IBM quantum computers.Scientific reports · 2022Article
- Experimental semi-autonomous eigensolver using reinforcement learning.Scientific reports · 2021Article
- Universal quantum simulation of single-qubit nonunitary operators using duality quantum algorithm.Scientific reports · 2021Article
- Electronic structure with direct diagonalization on a D-wave quantum annealer.Scientific reports · 2020Article
- Efficient Quantum Simulation of an Anti-Entropy (Basel, Switzerland) · 2020Article
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Authors and funding
3 authors.
Funding
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Abstract
Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry, and condensed matter physics. Here, we propose a full quantum eigensolver (FQE) algorithm to calculate the molecular ground energies and electronic structures using quantum gradient descent. Compared to existing classical-quantum hybrid methods such as variational quantum eigensolver (VQE), our method removes the classical optimizer and performs all the calculations on a quantum computer with faster convergence. The gradient descent iteration depth has a favorable complexity that is logarithmically dependent on the system size and inverse of the precision. Moreover, the FQE can be further simplified by exploiting a perturbation theory for the calculations of intermediate matrix elements and obtaining results with a precision that satisfies the requirement of chemistry application. The full quantum eigensolver can be implemented on a near-term quantum computer. With the rapid development of quantum computing hardware, the FQE provides an efficient and powerful tool to solve quantum chemistry problems.
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