BQ-Chem: A Quantum Software Program for Chemistry Simulation Based on the Full Quantum Eigensolver Algorithm. (7th December 2022)

• Record Type: Journal Article
• Authors: Li, Hang; Gao, Pan; Zhang, Jiang; Liu, Zhiyuan; Wei, Hai; Wen, Kai; Wei, Shijie; Long, Gui-Lu
• Other Names: Miao Guo-Xing Academic Editor.
• Is Part Of: Quantum engineering. Volume 2022(2022)
• Publication Date: 2022-12-07
• Subjects: Quantum theory -- Periodicals; Engineering -- Periodicals; Quantum theory; Engineering; Electronic journals; Periodicals; 530.12
• DOI: 10.1155/2022/5872283
• Languages: English
• ISSNs: 2577-0470

Abstract

Abstract : We describe a quantum chemistry simulation software program BQ-Chem, which can calculate the low-energy spectrum and potential energy surface of molecules on a quantum computer. BQ-Chem is based on the full quantum eigensolver (FQE), which is implemented with a quantum gradient descent algorithm. Benefiting from FQE, BQ-Chem can perform all the calculations on a quantum computer. Compared with the classical optimization methods which encounter the optimization difficulty of high-dimensional and multivariable functions in dealing with multielectron orbitals of macromolecules, FQE provides an exponential speedup. FQE works fully on a quantum computer; thus, BQ-Chem can be smoothly transited to future large-scale quantum computers.