Simulation and Dynamics of Real Chemical Systems

本项目的目的是开发下一代分子理论及其软件，为真实的系统提供一种明确的模拟和动力学方法。精确的理论/计算化学已经发生了巨大的变化，并开辟了一个新的可能性的世界。它可以处理真实的系统的预测精度。计算化学正在成为化学研究的一个组成部分。我们对理论发展和应用计算很感兴趣，我们在以下三个方向继续进行研究：（i）发展新的从头算理论，特别是基于多参考的微扰理论;（ii）发展密度泛函理论中的交换和关联泛函;（iii）发展包括相对论效应的分子理论;（iv）发展线性标度算法;（iv）发展量子化学中的量子化学。（v）UTChem程序包的开发。UTChem是一款高性能的量子化学从头计算软件，用于计算电子波函数和多原子分子的化学性质。UTChem自2004年以来一直在网络上向公众发布。我们在上述五个范畴均取得良好进展。我们对新理论和算法的发现以及化学方面的新发现感到非常兴奋。

The purpose of the present project is to develop next generation molecular theory and its software which provide an unambiguous way to carry out the simulations and dynamics for real systems. Accurate theoretical/computational chemistry has evolved dramatically and has opened up a world of new possibilities. It can treat real systems with predictive accuracy. Computational chemistry is becoming an integral part of chemistry research. We are interested in theory development and application calculations.We have continued our research in the following three directions: (i) development of new ab initio theory, particularly multireference based perturbation theory; (ii) development of exchange and correlation functionals in density functional theory; (iii) development of molecular theory including relativistic effects;(iv) development of linear scaling algorithms; and (v) development of UTChem program package. UTChem is high-performance software for carrying out ab initio quantum chemistry calculations to calculate electronic wavefunctions, and chemical properties of polyatomic molecules. UTChem has been released for the public on the web since 2004. We have enjoyed good progress in each of the above five areas. We are very excited about our discoveries of new theory and algorithms, and new findings in chemistry.