Molecular Electronic Structure Theory: New Methods and Applications

点击翻译按钮获取中文摘要

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.