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Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
Accurately computing the free energies of biological processes is a cornerstone of computer-aided drug design but it is a daunting task. The need to sample vast conformational spaces and account for entropic contributions makes the…
Demonstrating quantum advantage has been a pressing challenge in the field. Most claimed quantum speedups rely on a subroutine in which classical information can be accessed in a coherent quantum manner, which imposes a crucial constraint…
Digital quantum computers provide a computational framework for solving the Schr\"{o}dinger equation for a variety of many-particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed…
Many methods solve Poisson equations by using grid techniques which discretize the problem in each dimension. Most of these algorithms are subject to the curse of dimensionality, so that they need exponential runtime. In the paper "Quantum…
Quantum algorithms have the potential to provide exponential speedups over some of the best known classical algorithms. These speedups may enable quantum devices to solve currently intractable problems such as those in the fields of…
The parameters of a quantum system grow exponentially with the number of involved quantum particles. Hence, the associated memory requirement goes well beyond the limit of best classic computers for quantum systems composed of a few dozen…
Universal fault-tolerant quantum computers will require error-free execution of long sequences of quantum gate operations, which is expected to involve millions of physical qubits. Before the full power of such machines will be available,…
The purpose of this paper is to explore the applications of quantum computing to energy systems optimization problems and discuss some of the challenges faced by quantum computers with techniques to overcome them. The basic concepts…
Quantum devices use qubits to represent information, which allows them to exploit important properties from quantum physics, specifically superposition and entanglement. As a result, quantum computers have the potential to outperform the…
Quantum computing can empower machine learning models by enabling kernel machines to leverage quantum kernels for representing similarity measures between data. Quantum kernels are able to capture relationships in the data that are not…
Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
Quantum computers promise to impact industrial applications, for which quantum chemical calculations are required, by virtue of their high accuracy. This perspective explores the challenges and opportunities of applying quantum computers to…
Genetic algorithms are heuristic optimization techniques inspired by Darwinian evolution. Quantum computation is a new computational paradigm which exploits quantum resources to speed up information processing tasks. Therefore, it is…
Quantum computers show potential for achieving computational advantage over classical computers, with many candidate applications in combinatorial optimisation. We present an application level benchmarking framework for near-term quantum…
The problem of sampling outputs of quantum circuits has been proposed as a candidate for demonstrating a quantum computational advantage (sometimes referred to as quantum "supremacy"). In this work, we investigate whether quantum advantage…
Quantum computers have the potential of solving certain problems exponentially faster than classical computers. Recently, Harrow, Hassidim and Lloyd proposed a quantum algorithm for solving linear systems of equations: given an $N\times{N}$…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…