Simulation and Dynamics of Real Chemical Systems

本项目的目的是开发新一代分子理论及其软件，为真实系统的模拟和动力学提供一种明确的方法。精确的理论/计算化学已经有了巨大的发展，并开辟了一个充满新可能性的世界。它可以以预测的准确性处理真实的系统。计算化学正在成为化学研究不可或缺的一部分。我们对理论发展和应用计算感兴趣。我们在以下三个方向继续我们的研究：(I)发展新的从头计算理论，特别是基于多参考的微扰理论；(Ii)密度泛函理论中交换泛函和关联泛函的发展；(Iii)包括相对论效应的分子理论的发展；(Iv)线性标度算法的发展；以及(V)UTChem程序包的发展。UTChem是一款高性能软件，用于执行从头计算量子化学计算，以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。在上述五个方面，我们都取得了良好的进展。我们对新理论和新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.