Emerging quantum computing algorithms for quantum chemistry

2021/09/30 by Mario Motta, Mário Motta, Julia E. Rice +1 · 1 citation
Computer Science · Mathematics · Physics and Astronomy · #Algorithm #Artificial intelligence #Computation #Computational science #Computer science #Eigenvalues and eigenvectors #Electronic structure #Hamiltonian (control theory) #Mathematical optimization #Mathematics #Molecule #Physics #Quantum #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum algorithm #Quantum chemistry #Quantum computer #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Theoretical computer science #Variety (cybernetics) #quant-ph

paper · pdf · doi:10.1002/wcms.1580

published as WIRES Comput Mol Sci e1580, (2021) · 42 pages, 18 figures

arxiv created 2021/11/13 · openalex publication_date 2021/12/08 · arxiv updated 2022/03/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

Digital quantum computers provide a computational framework for solving the Schrödinger equation for a variety of many-particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed remarkable growth, notwithstanding the limitations of existing quantum hardware, especially as a tool for electronic structure computations in molecules. In this review, we provide a self-contained introduction to emerging algorithms for the simulation of Hamiltonian dynamics and eigenstates, with emphasis on their applications to the electronic structure in molecular systems. Theoretical foundations and implementation details of the method are discussed, and their strengths, limitations, and recent advances are presented.

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