The 81st JSAP Autumn Meeting, 2020

Presentation information

Oral presentation

1 Interdisciplinary Physics and Related Areas of Science and Technology » 1.1 Interdisciplinary and General Physics

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

Wed. Sep 9, 2020 1:00 PM - 3:45 PM Z22

Chiemi Fujikawa(Tokai Univ.)

3:15 PM - 3:30 PM

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

Takumi Kato1, Koji Okuwaki2, Yuji Mochizuki2,3, Kenji Sugisaki4,5, 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.