Quantum computational study of chloride ion attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes

作     者：Lim, Hocheol Jeon, Hyeon-Nae Rhee, June-Koo Oh, Byungdu No, Kyoung Tai 

作者机构：The Interdisciplinary Graduate Program in Integrative Biotechnology and Translational Medicine Yonsei University Incheon Korea Republic of  Incheon Korea Republic of Department of Biotechnology Yonsei University Seoul Korea Republic of QuNova Computing Inc. Daejeon Korea Republic of Baobab AiBIO Co. Ltd. Incheon Korea Republic of SKKU Advanced Institute of Nanotechnology Sungkyunkwan University Suwon Korea Republic of 

出 版 物：《arXiv》 (arXiv)

年 卷 期：2021年

核心收录：

主　　题：Quantum chemistry 

摘      要：Quantum computing is expected to play an important role in solving the problem of huge computational costs in various applications by utilizing the collective properties of quantum states, including superposition, interference, and entanglement, to perform computations. Quantum mechanical (QM) methods are candidates for various applications and can provide accurate absolute energy calculations in structure-based methods. QM methods are powerful tools for describing reaction pathways and their potential energy surfaces (PESs). In this study, we applied quantum computing to describe the PES of the bimolecular nucleophilic substitution (SN2) reaction between chloromethane and chloride ions. We performed noiseless and noise simulations using quantum algorithms and compared the accuracy and noise effects of the ansatzes. In noiseless simulations, the results from UCCSD and k-UpCCGSD are similar to those of full configurational interaction (FCI) with the same active space, which indicates that quantum algorithms can describe the PES of the SN2 reaction. In noise simulations, UCCSD is more susceptible to quantum noise than k-UpCCGSD. Therefore, k-UpCCGSD can serve as an alternative to UCCSD to reduce quantum noisy effects in the noisy intermediate-scale quantum era, and k-UpCCGSD is sufficient to describe the PES of the SN2 reaction in this work. The results showed the applicability of quantum computing to the SN2 reaction pathway and provided valuable information for structure-based molecular simulations with quantum computing. © 2021, CC BY-NC-ND.