Quantum computing of Hückel molecular orbitals of linear polyenes

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-07-05 DOI:10.1016/j.cplett.2025.142276

Yoshinori Ato , Yutaka Tachikawa , Ryuhei Yoshida , Erik Lötstedt , Kaoru Yamanouchi

引用次数: 0

Abstract

Using a superconducting-qubit-type quantum computer, ibm_kawasaki, we calculate the energies of molecular orbitals of linear polyenes, C_nH_n+2 (n = 2–20) by the Hückel molecular orbital (MO) method. After error mitigation by post-selection and elimination of spurious qubit-states, we find that the MO energies can be evaluated with reasonably high accuracy as long as n ≤ 6. A simple error model is introduced to explain the behavior of the error in the MO energies as a function of n.

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线性多烯h ckel分子轨道的量子计算

利用超导量子比特型量子计算机ibm_kawasaki，利用h ckel分子轨道（MO）方法计算了线性多烯CnHn+2 （n = 2 - 20）的分子轨道能量。通过后选择和消除伪量子比特态来减小误差，我们发现只要n≤6，MO能量就能以相当高的精度计算出来。引入了一个简单的误差模型来解释MO能量误差随n的变化规律。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.