The 81st JSAP Autumn Meeting, 2020
Sep 8 - Sep 11, 2020Online Virtual Meeting
The 81st JSAP Autumn Meeting, 2020
Sep 8 - Sep 11, 2020Online Virtual Meeting
[9p-Z22-9]Acceleration of quantum chemical calculations with quantum computers
〇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.