Shape of New Materials Computation Era Revealed by Quantum Algorithm Research andDevelopment

Abstract

Recently, acceleration of materials development using computer simulations has attracted a great deal ofattention. In particular, density-functional calculations that do not use experimental data have gained greatexpectations in the context of new materials exploration. However, due to the limitations of densityfunctionaltheory in terms of computational accuracy and feasible system size, there are many challenges thatmust be overcome when considering practical applications. As a way to overcome these problems, the use ofquantum computers in the field of materials calculations has begun to attract attention. We are developingmethods for first-principles materials calculations that go beyond the limits of the density functional theoryby exploiting the performance of quantum computers to the fullest. In this talk, I will introduce our recentresearch and developed algorithms, and introduce the new world of materials simulation by using quantumcomputers.