Molecular Electronic Structure Theory: New Methods and Applications

亨利F.格鲁吉亚大学的“Fritz”Schaefer获得了化学系化学理论、模型和计算方法项目的一项奖励，以开展新的密度累积泛函理论和基于显式相关原子轨道的方法的研究。这些方法将被用来探索各种典型的化学问题。分子种类的第一性原理描述开始于对适当的电子能量表面的理论检查。这种描述原子和分子相互作用的基本方式的势能面，甚至对化学反应如何发生的定性理解都至关重要。本研究有两个不同但相关的目的。第一个是发展、测试和校准薛定谔方程近似解的新方法，薛定谔方程是分子量子力学的基本陈述。其次，这些技术和以前在这里和其他地方开发的技术正在被用来探索各种重要的原型化学问题，包括酶活性位点的仿生研究。除了这些应用程序外，这项工作还通过培训一些研究生和传播PI免费分发的软件包PSI产生了更广泛的影响。

Henry F. "Fritz" Schaefer of the University of Georgia is supported by an award from the Chemical Theory, Models and Computational Methods program in the chemistry division to carry out research on the development of a new density cumulant functional theory and explicitly correlated atomic orbital based methods. These methods will be used to explore a variety of prototypical chemical problems.The first principles description of molecular species begins with a theoretical examination of the appropriate electronic energy surface(s). Such potential energy surfaces, which describe the fundamental manner in which atoms and molecules interact, are critical to even a qualitative understanding of how chemical reactions occur. The present research has two aims, distinct but related. The first involves the development, testing, and calibration of new methods for the approximate solution of Schrödinger's Equation, the essential statement of molecular quantum mechanics. Secondly, these techniques and those previously developed here and elsewhere are being used to explore a variety of important prototypical chemical problems, including biomimetic studies of enzyme active sites. In addition to these applications, the work is having a broader impact through the training of a number of graduate students and the dissemination of the PIs' freely distributed software package PSI.