[HTML][HTML] The variational quantum eigensolver: a review of methods and best practices
The variational quantum eigensolver (or VQE), first developed by Peruzzo et al.(2014), has
received significant attention from the research community in recent years. It uses the …
received significant attention from the research community in recent years. It uses the …
Molecular quantum dynamics: A quantum computing perspective
Conspectus Simulating molecular dynamics (MD) within a comprehensive quantum
framework has been a long-standing challenge in computational chemistry. An exponential …
framework has been a long-standing challenge in computational chemistry. An exponential …
Exact electronic states with shallow quantum circuits from global optimisation
HGA Burton, D Marti-Dafcik, DP Tew… - npj Quantum …, 2023 - nature.com
Quantum computers promise to revolutionise molecular electronic simulations by
overcoming the exponential memory scaling. While electronic wave functions can be …
overcoming the exponential memory scaling. While electronic wave functions can be …
Quantum simulation of molecular response properties in the NISQ Era
Accurate modeling of the response of molecular systems to an external electromagnetic field
is challenging on classical computers, especially in the regime of strong electronic …
is challenging on classical computers, especially in the regime of strong electronic …
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer
Near-term quantum computers are expected to facilitate material and chemical research
through accurate molecular simulations. Several developments have already shown that …
through accurate molecular simulations. Several developments have already shown that …
Orthogonal state reduction variational eigensolver for the excited-state calculations on quantum computers
QX Xie, S Liu, Y Zhao - Journal of Chemical Theory and …, 2022 - ACS Publications
Variational quantum eigensolver (VQE) is a promising method for ground-state calculations
on current noisy intermediate-scale quantum computers. However, the research progress of …
on current noisy intermediate-scale quantum computers. However, the research progress of …
Accurate and gate-efficient quantum Ansätze for electronic states without adaptive optimization
HGA Burton - Physical Review Research, 2024 - APS
The ability of quantum computers to overcome the exponential memory scaling of many-
body problems is expected to transform quantum chemistry. Quantum algorithms require …
body problems is expected to transform quantum chemistry. Quantum algorithms require …
Algorithmic shadow spectroscopy
We present shadow spectroscopy as a simulator-agnostic quantum algorithm for estimating
energy gaps using very few circuit repetitions (shots) and no extra resources (ancilla qubits) …
energy gaps using very few circuit repetitions (shots) and no extra resources (ancilla qubits) …
Molecular-excited-state calculations with the qubit-excitation-based adaptive variational quantum eigensolver protocol
Calculations of molecular spectral properties, like photodissociation rates and absorption
bands, rely on knowledge of the excited state energies of the molecule of interest. Protocols …
bands, rely on knowledge of the excited state energies of the molecule of interest. Protocols …
Challenging excited states from adaptive quantum eigensolvers: subspace expansions vs. state-averaged strategies
HR Grimsley, FA Evangelista - Quantum Science and …, 2025 - iopscience.iop.org
The prediction of electronic structure for strongly correlated molecules represents a
promising application for near-term quantum computers. Significant attention has been paid …
promising application for near-term quantum computers. Significant attention has been paid …