February 9, 2023
The Mitsubishi Chemical Group
Keio University
IBM Japan, Ltd.
The Mitsubishi Chemical Group（Mitsubishi Chemical）, Keio University (headquartered in Minato, Tokyo, President Kohei Itoh) and IBM Japan, Ltd. (headquartered in Chuo, Tokyo, General Manager Akio Yamaguchi), are pleased to announce that a paper describing the research results of "a new computational method for energy calculations of photonic materials on quantum computers," a joint project from IBM Quantum Network Hub at Keio University, has been published in "npj Computational Materials," a world-renowned Nature Research Journal.
Mitsubishi Chemical, Keio University and IBM Japan developed [A] a spin-restricted quantum ansatz, [B] a new excited states calculation method called the variational quantum eigensolver under automatically-adjusted constraints (VQE/AC method) to accurately calculate energies of photonic materials on quantum computers. By applying both [A] and [B] to the quantum chemistry calculations for the molecular structures related to light absorption and non-radiative decay of phenol blue dye on IBM Quantum System One, which is the first gate-based quantum computer installed in Japan, the ground state and excited state energies could be successfully computed that are within 2 kcal/mol of exact values.
This research is expected to pave the way for geometry optimization calculations of the ground and excited states, which is indispensable for the understanding and design of photonic materials.
We continue research in the area of using quantum computers to accelerate the development of a wide range of new materials.
For further information, please refer to the following PDF file.