Abstract
Regarding the calculation methodologies for future high performance computing (HPC) in variety of automotive research, quantum computing technologies are one of the promising candidate that could potentially instead conventional multi-core super computers. The functional material design, that idealize high performance electric vehicle or fuel cell electric vehicle, would be a suitable target for this novel HPC technologies. In this article, for the purpose of elucidating the practical possibility of quantum computer algorithms in future, we apply quantum gate simulations combining with classical molecular dynamics modelling to reproduce thermodynamic behavior of molecular composite materials. (Quantum gate simulator is as the exact simulator of quantum computer with no harmful quantum noise in limited small sized systems.)
Liquid hydrogen, a potential candidate for hydrogen storage, are studied as the simplest case of this benchmark. Notable quantitative improvements of prediction performance in molecular dynamics modelling are obtained.
