On the possibility of using quantum annealers to solve problems of computational materials science

Abstract

Abstract A promising area of application of quantum computing is computational materials science. In addition to the actively discussed use of quantum computers as simulators for modeling quantum systems, the possibility of using quantum computing to solve the problems of determining the parameters of model multiparameter potentials of intermolecular interaction is of great interest. Especially attractive for these purposes is the method of quantum annealing, as currently the most developed quantum computing technology to solve complex optimization problems. As a first step, the paper presents the algorithms developed for determining the parameters of two classical potentials—Lennard-Jones and Buckingham, designed for implementation on a quantum annealer. We demonstrate mathematical methods for the development of such algorithms. One of them seems to be worthy for the further development and promising for solving more complex problems. Also, we evaluate the scalability of the presented algorithms and justify the possibility of their practical implementation on the current version of the D-Wave quantum annealer.