哈工大计算化学课件之2012-计算化学-绪论.ppt

计算化学 Computational Chemistry 绪论 一 什么是计算化学 教学内容 绪论 第一章 理论概述 第二章 化学软件与网络资源 第三章 分子动力学 第四章 分子力学 第五章 量子化学计算方法 . Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. Its necessity arises from the well-known fact that apart from relatively recent results concerning the hydrogen molecular ion (see references therein for more details), the quantum n-body problem cannot be solved analytically, much less in closed form. While its results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials 计算化学是理论化学的一个分支，主要目的是利用有效的数学近似以及电脑程序计算分子的性质，例如总能量、偶极矩、四极矩、振动频率、反应活性等，并用以解释一些具体的化学问题。计算化学这个名词有时也用来表示计算机科学与化学的交叉学科。 计算化学发展史 A History of Computational Chemistry There were several papers detailing the use of computers in chemistry during the 1960s and 1970s, the first companies organized to address the new areas of chemical databases and molecular modeling were molecular design。 As the chart below demonstrates, the market grew and evolved continuously since this period . 化学是一门古老的学科，计算机是新时代的代表，把计算机运用到化学中去，解决化学问题，可以追溯到有史书记载的二十 世纪六十年代。 1958—1970 The first integrated circuit board is constructed by Jack Kilby at Texas Instruments Cyrus Levinthal, et. al. publish paper on the use of molecular graphics and computer simulation (Levinthal, C.; Scientific American, 1966, 214: 42). Warshel and Lifson publish a description of the Consistent Force Field (Warshal, A.; Lifson, S.; J. Chem. Phys., 1970, 53: 582-594). 计算化学以计算机为基础。集成电路板的出现有着划时代的作用。从此计算化学的发展一发不可收拾。 分子结构和化学力场的计算机模拟，使计算机在化学领域锋芒初试。 1971—1980 Ray Tomlinson releases details about a new computer program that can send and receive persona