[12a-PB1-1~10] 1.1 Interdisciplinary and General Physics

[12a-PB1-2] Improvements of quantum chemical calculations with quantum computers

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

Keywords:Quantum computers, Quantum chemical calculations, Blueqat

In a couple of presentations in 2019, we reported developments of quantum chemical calculation system with the Blueqat quantum computation simulator, by considering a practical usage in educational situations. In this presentation, the performance improvement will be shown, through the introduction of molecular symmetry (reducing variational parameters to be optimized) and also the interface with Qgate as a GPU-based accelerator.