[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 …
Perspective on the current state-of-the-art of quantum computing for drug discovery applications
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum
computing is a fast evolving technology that promises to completely shift the computational …
computing is a fast evolving technology that promises to completely shift the computational …
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
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 …
of novel materials. Computationally hard tasks in materials science stretch the limits of …
Fermionic partial tomography via classical shadows
We propose a tomographic protocol for estimating any k-body reduced density matrix (k-
RDM) of an n-mode fermionic state, a ubiquitous step in near-term quantum algorithms for …
RDM) of an n-mode fermionic state, a ubiquitous step in near-term quantum algorithms for …
Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers
Quantum computing has recently exhibited great potential in predicting chemical properties
for various applications in drug discovery, material design, and catalyst optimization …
for various applications in drug discovery, material design, and catalyst optimization …
Quantum computing with and for many-body physics
Quantum computing technologies are making steady progress. This has opened new
opportunities for tackling problems whose complexity prevents their description on classical …
opportunities for tackling problems whose complexity prevents their description on classical …
Self-Consistent Field Approach for the Variational Quantum Eigensolver: Orbital Optimization Goes Adaptive
We present a self-consistent field (SCF) approach within the adaptive derivative-assembled
problem-tailored ansatz variational quantum eigensolver (ADAPT-VQE) framework for …
problem-tailored ansatz variational quantum eigensolver (ADAPT-VQE) framework for …
Towards the simulation of large scale protein–ligand interactions on NISQ-era quantum computers
We explore the use of symmetry-adapted perturbation theory (SAPT) as a simple and
efficient means to compute interaction energies between large molecular systems with a …
efficient means to compute interaction energies between large molecular systems with a …
Quantum computing algorithms: getting closer to critical problems in computational biology
The recent biotechnological progress has allowed life scientists and physicians to access an
unprecedented, massive amount of data at all levels (molecular, supramolecular, cellular …
unprecedented, massive amount of data at all levels (molecular, supramolecular, cellular …
Quantum computation of conical intersections on a programmable superconducting quantum processor
Conical intersections (CIs) are pivotal in many photochemical processes. Traditional
quantum chemistry methods, such as the state-average multiconfigurational methods, face …
quantum chemistry methods, such as the state-average multiconfigurational methods, face …