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 …

Highlights•Drug discovery is time consuming, expensive and experiences increasing
challenges.•Generation of new drug candidates is one of the major challenges.•Quantum …

The promised industrial applications of quantum computers often rest on their anticipated
ability to perform accurate, efficient quantum chemical calculations. Computational drug …

In recent years, research in quantum computing has largely focused on two approaches:
near-term intermediate-scale quantum (NISQ) computing and future fault-tolerant quantum …

Quantum computing, with its superior computational capabilities compared to classical
approaches, holds the potential to revolutionize numerous scientific domains, including …

In this paper, we present a superpolynomial improvement in the precision scaling of
quantum simulations for coupled quantum-classical systems. Such systems are found in, eg …

Determining the properties of molecules and materials is one of the premier applications of
quantum computing. A major question in the field is how to use imperfect near-term quantum …

Context: The convergence of physics and computer science in the realm of quantum
computing systems has sparked a profound revolution within the computer industry …

The efficient computation of observables beyond the total energy is a key challenge and
opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here …

Perturbation theory is an important technique for reducing computational cost and providing
physical insights in simulating quantum systems with classical computers. Here, we provide …