Computer Simulations in Chemistry and Materials Research

化学和材料研究中的计算机模拟

• 批准号: 9421884
• 负责人: Hans Andersen
• 金额: $ 45.6万
• 依托单位: Stanford University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-03-15 至 1999-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9421884&HistoricalAwards=false
• 关键词: Computer; Simulations; Chemistry; Materials; Research

Hans Andersen of Stanford University is supported by a grant from the Theoretical and Computational Chemistry Program to study computer simulations of chemical and materials systems. Andersen's research will focus on new computer simulation approaches to chemical and materials systems. Four major areas of research will be pursued:1) Quantum theory of reaction rates of both condensed and gas phase chemical species; 2) Computer simulation studies of melting in two dimensional arrays of colloidal particles; 3) Theory of interaction of charged colloidal particles in aqueous ionic solution; and 4) Methods for ab initio computer simulation of materials including the use of new pseudopotentials, an improved density functional method, and the use of wavelets for basis functions. Computer simulations of chemical systems have provided chemists with many new physical insights related to the elucidation of chemical properties in atomic and molecular terms. As the models continue to improve, the predictions of such models become increasingly reliable. As computational capabilities continue to improve, the size of systems which can be reliably treated continues to increase. Andersen's research is directed at the simulation of systems which are of chemical and material importance many of which exhibit quantum effects and cannot be treated by ordinary classical simulation techniques. Andersen will develop new computational approaches which will facilitate the treatment of such systems.

斯坦福大学的汉斯·安德森得到了 理论和计算化学课程学习计算机 化学和材料系统的模拟。 安德森的研究将 专注于化学和材料的新计算机模拟方法 系统. 主要研究领域有四个：1）量子理论 冷凝和气相化学物质的反应速率; 2） 二维阵列熔化的计算机模拟研究 带电胶体粒子的相互作用理论 离子水溶液中的粒子;以及4）从头算方法 材料的计算机模拟，包括使用新的 赝势，一种改进的密度泛函方法，以及 基函数的小波 化学系统的计算机模拟为化学家提供了许多 与阐明化学性质有关的新的物理见解 在原子和分子方面。 随着模型的不断改进， 这种模型的预测变得越来越可靠。 作为 计算能力不断提高，系统的规模， 能够得到可靠治疗的病例继续增加。 安德森的研究是 针对化学和材料系统的模拟， 重要性，其中许多表现出量子效应， 普通的经典模拟技术。 安德森将开发新的 计算方法，这将有助于治疗这种 系统.