Molecular Electronic Structure Theory: New Methods and Applications

分子电子结构理论：新方法与应用

• 批准号: 1054286
• 负责人: Henry Schaefer III
• 金额: $ 34.43万
• 依托单位: University of Georgia Research Foundation Inc
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-15 至 2015-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1054286&HistoricalAwards=false
• 关键词: Molecular; Electronic; Structure; Theory; New

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.

佐治亚大学的Henry F.“ Fritz” Schaefer得到了化学理论，模型和计算方法计划的奖励，以进行有关开发新密度累积功能理论的研究，并明确相关的原子轨道基于原子轨道。这些方法将用于探索各种原型化学问题。分子物种的第一原理描述始于对适当的电子能表面的理论检查。这种势能表面描述了原子和分子相互作用的基本方式，即使是对化学反应的发生的定性理解也至关重要。本研究有两个目标，但相关。首先涉及新方法的开发，测试和校准，用于schrödinger方程的近似解，这是分子量子力学的基本陈述。其次，这些技术以及先前在此处和其他地方开发的技术都用于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。除这些应用程序外，这项工作还通过培训许多研究生以及PIS自由分发的软件包PSI的培训而产生更大的影响。