Molecular dynamics with nuclear quantum effects: bridging classical and quantum regimes

具有核量子效应的分子动力学：连接经典体系和量子体系

• 批准号: 1565985
• 负责人: Sophya Garashchuk
• 金额: $ 41.74万
• 依托单位: University of South Carolina at Columbia
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-06-15 至 2020-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1565985&HistoricalAwards=false
• 关键词: Molecular; dynamics; nuclear; quantum; effects

In this project funded by the Chemical Theory, Models and Computational Methods program in the Division of Chemistry, Professor Sophya Garashchuk, at the University of South Carolina, Columbia, is developing new theoretical methods to analyze the dynamics of molecular motion. This method combines the microscopic behavior of electrons in molecules, treated by quantum mechanics with the motion of the nuclei of the atoms treated by classical mechanics, following that of Isaac Newton. The quantum-mechanical treatment of electrons is important and crucial to understand chemical reactivity, optical, magnetic and other properties of molecules. More importantly these new methods will allow researchers to investigate larger systems such as nanomaterials. Potential applications include photovoltaic materials that convert light to electricity, movement of atoms and molecules through membranes, and isotopic separation. The scientific goal is to develop a practical methodology for systems of 10-200 atoms, which incorporates Nuclear Quantum Effects (NQEs) for certain nuclei or modes of motion (quantized vibrations, rotations), while they fully interact with the remaining classically-described nuclei. Drawing on the ideas from the quantum trajectory formulation of the Schrodinger equation, we will develop a trajectory-based theoretical framework of including NQEs selectively within a larger molecular environment, transform the concepts into computer codes and through simulations advance our understanding of molecular systems, such as those mentioned above, known to exhibit isotope and other NQEs. Broader educational goals are to train junior researchers in theoretical, computational chemistry, and high performance computing, to facilitate use of computational chemistry tools by experimental colleagues through formal teaching and collaborative projects, and to provide access and training in computational chemistry tools for undergraduate institutions in South Carolina.

在这个由化学系化学理论、模型和计算方法项目资助的项目中，哥伦比亚南卡罗来纳州大学的Sophya Garashchuk教授正在开发新的理论方法来分析分子运动的动力学。这种方法结合了电子在分子中的微观行为，由量子力学处理与经典力学处理的原子核的运动，遵循艾萨克·牛顿的方法。 电子的量子力学处理对于理解分子的化学反应性、光学、磁性和其他性质是重要和关键的。更重要的是，这些新方法将使研究人员能够研究更大的系统，如纳米材料。潜在的应用包括将光转换为电的光伏材料，原子和分子通过膜的运动以及同位素分离。科学目标是为10-200个原子的系统开发一种实用的方法，其中包含某些原子核或运动模式（量子振动，旋转）的核量子效应（NQE），同时它们与其余经典描述的原子核完全相互作用。从薛定谔方程的量子轨道公式的想法，我们将开发一个基于量子力学的理论框架，包括NQE选择性地在一个更大的分子环境，将概念转化为计算机代码，并通过模拟推进我们的分子系统的理解，如上面提到的那些，已知表现出同位素和其他NQE。更广泛的教育目标是培养理论，计算化学和高性能计算的初级研究人员，通过正式的教学和合作项目，促进实验同事使用计算化学工具，并为南卡罗来纳州的本科院校提供计算化学工具的访问和培训。

项目成果

Chapter 3 - From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogues

第 3 章 - 从原子和离子物质与石墨烯及其类似物相互作用的经典动力学到量子动力学

• DOI: 10.1016/b978-0-12-819514-7.00001
• 发表时间: 2022
• 期刊: Theoretical and computational chemistry
• 作者: Sophya Garashchuk, Jingsong Huang

Adaptable Gaussian Bases for Quantum Dynamics of the Nuclei

• DOI: 10.1007/978-3-030-67262-1_8
• 发表时间: 2021
• 作者: Sophya Garashchuk

Multidimensional Tunneling Dynamics Employing Quantum-Trajectory Guided Adaptable Gaussian Bases

采用量子轨迹引导的自适应高斯基的多维隧道动力学

• DOI: 10.1021/acs.jpca.0c07168
• 发表时间: 2020
• 期刊: The Journal of Physical Chemistry A
• 作者: Dutra, Matthew;Wickramasinghe, Sachith;Garashchuk, Sophya
• 通讯作者: Garashchuk, Sophya

Modeling the Ligand Effect on the Structure of CYP 450 Within the Density Functional Theory

在密度泛函理论中模拟配体对 CYP 450 结构的影响

• DOI: 10.1021/acs.jpca.2c01783
• 发表时间: 2022
• 期刊: The Journal of Physical Chemistry A
• 作者: Dutra, Matthew;McElhenney, Shannon;Manley, Olivia;Makris, Tom;Rassolov, Vitaly;Garashchuk, Sophya
• 通讯作者: Garashchuk, Sophya