Related papers: Utility-scale quantum computational chemistry
Quantum technologies leverage the laws of quantum physics to achieve performance advantages in applications ranging from computing to communications and sensing. They have been proposed to have a range of applications in biological science.…
Quantum computing is one of the most enticing computational paradigms with the potential to revolutionize diverse areas of future-generation computational systems. While quantum computing hardware has advanced rapidly, from tiny laboratory…
Quantum computers, if fully realized, promise to be a revolutionary technology. As a result, quantum computing has become one of the hottest areas of research in the last few years. Much effort is being applied at all levels of the system…
We show that the time evolution of the wave function of a quantum mechanical many particle system can be implemented very efficiently on a quantum computer. The computational cost of such a simulation is comparable to the cost of a…
Recent advances in quantum computing devices have brought attention to hybrid quantum-classical algorithms like the Variational Quantum Eigensolver (VQE) as a potential route to practical quantum advantage in chemistry. However, it is not…
Quantum algorithms can be analyzed in a query model to compute Boolean functions where input is given in a black box, but the aim is to compute function value for arbitrary input using as few queries as possible. In this paper we…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Simulating quantum mechanics is known to be a difficult computational problem, especially when dealing with large systems. However, this difficulty may be overcome by using some controllable quantum system to study another less controllable…
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles…
Quantum computing has the potential to surpass the capabilities of current classical computers when solving complex problems. Combinatorial optimization has emerged as one of the key target areas for quantum computers as problems found in…
Significant advances in the development of computing devices based on quantum effects and the demonstration of their use to solve various problems have rekindled interest in the nature of the "quantum computational advantage." Although…
Quantum computing is usually associated with discrete quantum states and physical quantities possessing discrete eigenvalue spectrum. However, quantum computing in general is any computation accomplished by the exploitation of quantum…
Machine Learning algorithms are extensively used in an increasing number of systems, applications, technologies, and products, both in industry and in society as a whole. They enable computing devices to learn from previous experience and…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays an important role in rational design. While traditional…
Quantum mechanical methods have been devised for the elucidation and clarification of reaction paths of chemical processes over decades. While they are typically deployed in routine calculations on systems for which some insights have…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
In recent years, interest in quantum computing has increased due to technological advances in quantum hardware and algorithms. Despite the promises of quantum advantage, the applicability of quantum devices has been limited to few qubits on…
Quantum computing provides a powerful framework for tackling computational problems that are classically intractable. The goal of this paper is to explore the use of quantum computers for solving relevant problems in systems and control…
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…