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CDS&E: Theoretical Models for Potential Energy Landscapes of Challenging Chemical Systems

CDS

基本信息

批准号：
1955940
负责人：
Charles Sherrill
金额：
$ 44.99万
依托单位：
Georgia Tech Research Corporation
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2020
资助国家：
美国
起止时间：
2020-09-01 至 2024-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1955940&HistoricalAwards=false
关键词：
CDS&E Theoretical Models Potential Energy

项目摘要

C. David Sherrill of Georgia Tech is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to create improved models of the intermolecular interactions. Professor Sherrill studies how the interactions between molecules determine the way that molecules pack into solids, how proteins fold, and how liquids and solutions behave. Theoretical models of these intermolecular interactions have provided important insight into how to predict chemical behavior and how to design better materials. However, the most accurate models also require very long computational simulations, making them hard to use. Sherrill’s group is investigating how to make these computations run faster, while maintaining a high level of accuracy and dependability. Software making these improved computations possible is being made publicly available to the research community. Professor Sherrill is also actively engaged in educational outreach, through organizing workshops on computational chemistry and creating YouTube videos on computational chemistry.The Sherrill group’s research begins with symmetry-adapted perturbation theory (SAPT), which is a way to compute directly and accurately the different types of interactions between molecules: electrostatics, induction/polarization, exchange (steric) repulsion, and London dispersion forces. The most complete SAPT models are comparable in accuracy to the “gold standard” of quantum chemistry, coupled-cluster theory through approximate triple excitations [CCSD(T)]. The current project seeks to obtain SAPT-quality results for each energy component, but with faster computational models. Several approaches are being considered, from light modifications of SAPT to remove only the rate-determining steps, to force-field and machine-learning models. The goal of the research is to provide a spectrum of methods of various speeds and accuracies for applications to a broad array of different types of molecules and intermolecular interactions.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

C.格鲁吉亚理工学院的大卫谢里尔得到了化学系化学理论、模型和计算方法项目的一个奖项的支持，以创建分子间相互作用的改进模型。谢里尔教授研究分子之间的相互作用如何决定分子包装成固体的方式，蛋白质如何折叠，以及液体和溶液的行为。这些分子间相互作用的理论模型为如何预测化学行为和如何设计更好的材料提供了重要的见解。然而，最精确的模型也需要非常长的计算模拟，这使得它们很难使用。谢里尔的团队正在研究如何使这些计算运行得更快，同时保持高水平的准确性和可靠性。使这些改进的计算成为可能的软件正在向研究界公开提供。谢里尔教授还积极参与教育推广，通过组织计算化学研讨会和制作YouTube计算化学视频。谢里尔小组的研究始于自适应微扰理论（SAPT），这是一种直接准确计算分子之间不同类型相互作用的方法：静电，感应/极化，交换（空间）排斥和伦敦色散力。最完整的SAPT模型在精度上可以与量子化学的“黄金标准”，通过近似三重激发的耦合簇理论[CCSD（T）]相媲美。目前的项目旨在获得每个能源成分的SAT质量结果，但计算模型更快。目前正在考虑几种方法，从对SAPT进行轻微修改以仅删除速率决定步骤，到力场和机器学习模型。该研究的目标是提供一系列具有不同速度和准确度的方法，以应用于广泛的不同类型的分子和分子间相互作用。该奖项反映了NSF的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

期刊论文数量（12）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory

用于对称适应扰动理论的经验色散校正的优化阻尼参数

DOI：
10.1063/5.0049745
发表时间：
2021
期刊：
The Journal of Chemical Physics
影响因子：
0
作者：
Schriber, Jeffrey B.;Sirianni, Dominic A.;Smith, Daniel G. A.;Burns, Lori A.;Sitkoff, Doree;Cheney, Daniel L.;Sherrill, C. David
通讯作者：
Sherrill, C. David

Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods

对晶格能量的二体贡献进行基准测试以及近似方法的范围相关评估

DOI：
10.1063/5.0141872
发表时间：
2023
期刊：
The Journal of Chemical Physics
影响因子：
0
作者：
Sargent, Caroline T.;Metcalf, Derek P.;Glick, Zachary L.;Borca, Carlos H.;Sherrill, C. David
通讯作者：
Sherrill, C. David

Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion