[9p-Z22-1~10] 1.1 Interdisciplinary and General Physics

[9p-Z22-9] Acceleration of quantum chemical calculations with quantum computers

〇Takumi Kato¹, Koji Okuwaki², Yuji Mochizuki^2,3, Kenji Sugisaki^4,5, Shinya Morino⁶, Yuichiro Minato¹ (1.MDR Inc., 2.Rikkyo U., 3.U. Tokyo, 4.Osaka City U., 5.JST PRESTO, 6.NVIDIA NVAITC (Japan))

Keywords:quantum computer, quantum chemical calculations, molecular symmetry

In past three presentations, we have reported an education-oriented quantum computation system based on the Blueqat simulator for quantum chemical calculations. Here, we demonstrate a sizable speeding-up of computational time by introducing spatial symmetries in generating excited determinants to span UCCSD ansatz. A further improvement is obtainable by the use of the Qgate GPU-based accelerator. The hydrogen molecule is used as an illustrative example.