Year: 2022
Type: article
Abstract: We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in arbitrary dimensions, for a hydrogen chain, we numerically demonstrate that the UCC ansatz implemented on a quantum circuit can be successfully optimized with a small deviation from the exact diagonalization over the entire range of the potential energy curves. Furthermore, by using the quantum subspace expansion method, in which we truncate the Hilbert space within the linear response regime from the ground state, the quasiparticle band structure is computed as charged excited states. Our work establishes a powerful interface between the rapidly developing quantum technology and modern material science.
Source: Physical Review Research
Authors: Nobuyuki Yoshioka, Takeshi Sato, Yuya O. Nakagawa, Yu-ya Ohnishi, Wataru Mizukami
Language: English
Subfield: Artificial Intelligence
Field: Computer Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,625
Funders: Ministry of Education, Culture, Sports, Science and Technology, University of Tokyo, Japan Society for the Promotion of Science, Japan Science and Technology Agency, RIKEN, Research Institute for Information Technology, Kyushu University, Precursory Research for Embryonic Science and Technology, Co-creation place formation support program
Awards: Quantum/Classical hybrid simulations of multielectron dynamics in intense laser fields, G2409532160, G388812324, G3999249018, G4023031295, G4094554497, G4627739467, 計算化学のフロンティアを拓く革新的複素数波動関数量子シミュレータの開発, Investigation of excited state dynamics of carotenoid via multi-reference perturbation theory using the Unsold approximation., G632861299
OpenAlex ID: W3081459997