Computer Simulations in Chemistry and Materials Research

斯坦福大学的汉斯·安德森得到了理论和计算化学项目的资助，该项目研究化学和材料系统的计算机模拟。安徒生的研究将集中在化学和材料系统的新计算机模拟方法上。将进行四个主要领域的研究：1)凝聚和气相化学物种反应速率的量子理论；2)二维胶体颗粒阵列中熔化的计算机模拟研究；3)带电胶体颗粒在离子水溶液中的相互作用理论；4)材料的从头计算模拟方法，包括使用新的赝势，改进的密度泛函方法，以及使用小波作为基函数。化学体系的计算机模拟为化学家提供了许多与从原子和分子角度阐明化学性质有关的新的物理见解。随着模型的不断完善，这类模型的预测变得越来越可靠。随着计算能力的不断提高，能够可靠处理的系统的规模也在不断增加。安徒生的研究针对的是对具有化学和材料重要性的系统的模拟，其中许多系统表现出量子效应，不能用普通的经典模拟技术来处理。安徒生将开发新的计算方法，以促进这类系统的治疗。

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.