Rigid-Body Quantum Monte Carlo Investigation of Weak Interaction Phenomena

弱相互作用现象的刚体量子蒙特卡罗研究

• 批准号: 9714016
• 负责人: Clifford Dykstra
• 金额: $ 24.99万
• 依托单位: Indiana University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-02-01 至 2002-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9714016&HistoricalAwards=false
• 关键词: Rigid; Body; Quantum; Monte; Carlo

Professor Clifford Dykstra is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research on the analysis of dynamical features of weakly bound complexes. Ab initio electronic structure calculations are used for evaluating the intrinsic electrical response properties of molecules. The results of these calculations are incorporated into a molecular mechanics model for clusters which can then be used to predict molecular structures of larger clusters. A new feature of this work is the incorporation of diffusion quantum Monte Carlo methodology to improve the predictions of dynamical properties. The primary goal of the work is a detailed, fundamental understanding of weak interactions, including transferable potentials, electronic structure changes, and dynamical manifestations. Weak molecular interactions are important in problems ranging from molecular clustering, certain surface phenomena, nonlinear optical response of aggregations, aspects of protein structure, and drug design. This work is aimed at achieving reliable predictive capability for structures and energetics of weak clusters, and for the changes in properties of systems which experience weak inter- and intramolecular interactions such as hydrogen-bonding.

Clifford Dykstra教授获得了理论和计算化学计划的资助，继续他对弱结合复合物动力学特征分析的研究。从头算电子结构计算用于评估分子的内在电响应特性。这些计算的结果被纳入到一个分子力学模型中，这个模型可以用来预测更大的分子结构。这项工作的一个新特点是结合了扩散量子蒙特卡罗方法来改进动力学性质的预测。这项工作的主要目标是对弱相互作用的详细、基本的理解，包括可转移电位、电子结构变化和动力学表现。弱分子相互作用在分子聚集、某些表面现象、聚集的非线性光学响应、蛋白质结构和药物设计等问题中都很重要。这项工作旨在实现对弱团簇结构和能量学的可靠预测能力，以及对经历弱分子间和分子内相互作用（如氢键）的系统性质变化的预测能力。