Presentation Information
[23a-B204-3]First principles simulation of multielectron systems under intense laser field using quantum computer and natural-expansion ansatz
〇Hiroki Gi1, Yuki Orimo1, Kenichi Ishikawa1, Yukio Kawashima2, Tanvi Gujarati2, Takeshi Sato1 (1.The Univ. of Tokyo, 2.IBM Quantum)
Keywords:
quantum computer,first-principle simulation,high harmonic generation
The time-dependent orbital-optimized unitary coupled cluster method (TD-OUCC) is a computationally expensive method on a quantum computer that requires polynomial time for the number of electrons, and while it can perform first principal simulation with high accuracy for a small number of orbitals, it has the problem of error accumulation as the number of orbitals increases. In this study, instead of the TD-OUCC method, we developed the natural-expansion ansatz based on the natural expansion and successfully calculated high-order harmonic spectra based on first-principles calculations with a larger number of orbitals by using it on a quantum computer.