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隐式溶剂样本基础的量子诊断隐式溶剂样本

Danil Kaliakin¹, Akhil Shajan^1,2, Fangchun Liang¹

¹Center for Computational Life Sciences, Lerner Research Institute, The Cleveland Clinic, Cleveland, Ohio 44106, United States.

The journal of physical chemistry. B

|May 16, 2025

概括

本研究将溶剂效应集成到量子模拟中,使用基于样本的量子对角化 (SQD) 方法与积分方程形式主义极化连续模型 (IEF-PCM). 这一进步使得溶液中的分子可以进行更准确的电子结构计算.

科学领域:

量子计算是一种量子计算.
计算化学是一种计算化学.
电子结构理论电子结构理论

背景情况:

基于样本的量子对角化 (SQD) 方法对分子基态能量的量子中心模拟具有前景.
准确模拟电子结构需要包括溶解物-溶剂相互作用,这对于生物化学和医学应用至关重要.
以前的SQD应用仅限于气相模拟,缺乏溶剂效应.

研究的目的:

通过结合溶剂效应来弥合SQD应用中的差距.
将积分方程形式主义极化连续模型 (IEF-PCM) 引入SQD计算中.
为了证明SQD与IEF-PCM用于溶分子系统的可行性.

主要方法:

在水溶液中对甲醇,甲基胺,乙醇和水进行了SQD/cc-pVDZ IEF-PCM模拟.
使用了量子硬件 (ibm_cleveland,ibm_kyiv,ibm_marrakesh) 具有不同数量的量子比特 (27,30,41,52).
与传统的CASCI/cc-pVDZ IEF-PCM模拟结果进行比较.

主要成果:

成功地将IEF-PCM溶剂模型集成到SQD计算中.
使用量子硬件获得水溶液中小分子的基本状态能量.
证明了SQD IEF-PCM方法的可扩展性,随着量子位数的增加.

结论:

SQD IEF-PCM 方法是溶液中的分子量子模拟的可行方法.
这项工作将SQD的适用性扩展到化学相关的冷凝相系统.
证明的可扩展性表明,量子计算机上的更大,更复杂的分子模拟具有潜力.

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