February 9, 2023
Mitsubishi Chemical Group
Keio University
IBM Japan, Ltd.
Mitsubishi Chemical Group (hereinafter "Mitsubishi Chemical"), Keio University (location: Minato-ku, Tokyo; President: Kohei Ito; hereinafter "Keio"), and IBM Japan, Ltd. (head office: Chuo-ku, Tokyo; President and CEO: Akio Yamaguchi; hereinafter "IBM Japan") are pleased to announce that they have developed a new computational method using quantum computers to determine the energy of photo-functional materials at the IBM Quantum Network Hub (located within the Keio University Quantum Computing Center). The resulting paper has been published in "npj Computational Materials," a specialized, world-renowned journal from Nature Research.
To accurately determine the energy of photo-functional materials, Mitsubishi Chemical, Keio, and IBM Japan have developed [A] a design principle for spin-conserving quantum circuits and [B] a new calculation method for excited states called the "variational quantum eigensolver with automated constraint (VQE/AC) method." By combining [A] and [B] and performing energy calculations on "IBM Quantum System One," Japan's first gate-based commercial quantum computer, for the structures of the phenol blue dye related to light absorption and thermal deactivation, they successfully determined the energies of the ground and excited states with an error margin of just 2 kcal/mol.
This research achievement is expected to pave the way for structural optimization on the ground and excited states, which is essential for understanding and designing photo-functional materials.
Mitsubishi Chemical, Keio, and IBM Japan will continue to advance the establishment of quantum computing technology for use in a wide range of materials development.
For the full press release, please see below.