[18p-C206-1~8] 1.1 Interdisciplinary and General Physics

[18p-C206-5] Improvements of quantum chemical calculations with quantum computers

Takumi Kato¹, Koji Okuwaki², 〇Yuji Mochizuki^3,4, Yuichiro Minato¹ (1.MDR Inc., 2.Hoshi Univ., 3.Rikkyo Univ., 4.Univ. Tokyo)

Keywords:Quantum computers, Quantum chemical calculations, Second quantized Hamiltonian

In the presentation at 2019 Spring meeting, we showed some illustrative examples of quantum chemical calculation on quantum computer (with simulator) in an educational context. As improvements for generality, we have introduced a couple of techniques. One is a frozen-core treatment by which only valence electrons are to be correlated. Second is the reduction of virtual orbital space by an unitary transformation inspired by natural orbitals. Both techniques have been implemented at the construction of the second quantized Hamiltonian.