[HTML][HTML] The variational quantum eigensolver: a review of methods and best practices

J Tilly, H Chen, S Cao, D Picozzi, K Setia, Y Li, E Grant… - Physics Reports, 2022‏ - Elsevier
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 …

Perspective on the current state-of-the-art of quantum computing for drug discovery applications

NS Blunt, J Camps, O Crawford, R Izsák… - Journal of Chemical …, 2022‏ - ACS Publications
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum
computing is a fast evolving technology that promises to completely shift the computational …

Ground-state preparation and energy estimation on early fault-tolerant quantum computers via quantum eigenvalue transformation of unitary matrices

Y Dong, L Lin, Y Tong - PRX quantum, 2022‏ - APS
Under suitable assumptions, some recently developed quantum algorithms can estimate the
ground-state energy and prepare the ground state of a quantum Hamiltonian with near …

Quantum-centric supercomputing for materials science: A perspective on challenges and future directions

Y Alexeev, M Amsler, MA Barroca, S Bassini… - Future Generation …, 2024‏ - Elsevier
Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …

Quantum chemistry in the age of quantum computing

Y Cao, J Romero, JP Olson, M Degroote… - Chemical …, 2019‏ - ACS Publications
Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …

Drug design on quantum computers

R Santagati, A Aspuru-Guzik, R Babbush, M Degroote… - Nature Physics, 2024‏ - nature.com
The promised industrial applications of quantum computers often rest on their anticipated
ability to perform accurate, efficient quantum chemical calculations. Computational drug …

Heisenberg-limited ground-state energy estimation for early fault-tolerant quantum computers

L Lin, Y Tong - PRX quantum, 2022‏ - APS
Under suitable assumptions, the quantum-phase-estimation (QPE) algorithm is able to
achieve Heisenberg-limited precision scaling in estimating the ground-state energy …

Quantum computing enhanced computational catalysis

V von Burg, GH Low, T Häner, DS Steiger… - Physical Review …, 2021‏ - APS
The quantum computation of electronic energies can break the curse of dimensionality that
plagues many-particle quantum mechanics. It is for this reason that a universal quantum …

The prospects of quantum computing in computational molecular biology

C Outeiral, M Strahm, J Shi, GM Morris… - Wiley …, 2021‏ - Wiley Online Library
Quantum computers can in principle solve certain problems exponentially more quickly than
their classical counterparts. We have not yet reached the advent of useful quantum …

Quantum algorithm for ground state energy estimation using circuit depth with exponentially improved dependence on precision

G Wang, DS França, R Zhang, S Zhu, PD Johnson - Quantum, 2023‏ - quantum-journal.org
A milestone in the field of quantum computing will be solving problems in quantum chemistry
and materials faster than state-of-the-art classical methods. The current understanding is …