Exhaustive search for optimal molecular geometries using imaginary-time evolution on a quantum computer

Grid-based methods for chemistry simulations on a quantum computer

(2023) Hans Hon Sang Chan et al.   Science Advances

Molecular Structure Optimization Based on Electrons–Nuclei Quantum Dynamics Computation

(2022) Hirotoshi Hirai et al.   ACS Omega

Step‐by‐step design of proteins for small molecule interaction: A review on recent milestones

(2021) José M. Pereira et al.   PROTEIN SCIENCE

Exact Analytical Solution of the Ground-State Hydrogenic Problem with Soft Coulomb Potential

(2021) Chen Li   JOURNAL OF PHYSICAL CHEMISTRY A

Qulacs: a fast and versatile quantum circuit simulator for research purpose

(2021) Yasunari Suzuki et al.   Quantum

Nonadiabatic Molecular Quantum Dynamics with Quantum Computers

(2020) Pauline J. Ollitrault et al.   PHYSICAL REVIEW LETTERS

Variational ansatz-based quantum simulation of imaginary time evolution

(2019) Sam McArdle et al.   npj Quantum Information

Improved techniques for preparing eigenstates of fermionic Hamiltonians

(2018) Dominic W. Berry et al.   npj Quantum Information

Hardware-efficient variational quantum eigensolver for small molecules and quantum magnets

(2017) Abhinav Kandala et al.   NATURE

The theory of variational hybrid quantum-classical algorithms

(2016) Jarrod R McClean et al.   NEW JOURNAL OF PHYSICS

A variational eigenvalue solver on a photonic quantum processor

(2014) Alberto Peruzzo et al.   Nature Communications

Faster quantum chemistry simulation on fault-tolerant quantum computers

(2012) N Cody Jones et al.   NEW JOURNAL OF PHYSICS

Reference electronic structure calculations in one dimension

(2012) Lucas O. Wagner et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Geometry optimization

(2011) H. Bernhard Schlegel   Wiley Interdisciplinary Reviews-Computational Molecular Science

Quantum algorithm for molecular properties and geometry optimization

(2009) Ivan Kassal et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model

(2009) David G. Tempel et al.   Journal of Chemical Theory and Computation

Quantum simulation of the single-particle Schrödinger equation

(2008) Giuliano Benenti et al.   AMERICAN JOURNAL OF PHYSICS

Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations

(2008) Fernando Pirani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polynomial-time quantum algorithm for the simulation of chemical dynamics

(2008) I. Kassal et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA