Electron Correlation Beyond the Random Phase Approximation

超越随机相位近似的电子相关性

• 批准号: 1213382
• 负责人: Filipp Furche
• 金额: $ 42万
• 依托单位: University of California-Irvine
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-07-01 至 2016-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1213382&HistoricalAwards=false
• 关键词: Electron; Correlation; Beyond; Random; Phase

Filipp Furche of the University of California, Irvine is supported by an award from the Chemical Theory Models and Computational Methods program in the Chemistry Division to carry out research on electron correlation beyond the random phase approximation (RPA). The central hypothesis of this project is that RPA offers a better starting point for accurate and efficient electron correlation treatments than existing methods based on semi-local density functional or Hartree-Fock theory. The newly developed methods will be applied to problems that are difficult or impossible to treat with currently available electronic structure methods, including bond activation by transition-metal clusters, lanthanide and actinide complexes with small gaps, and multipole-bound anions. Electronic structure calculations are indispensable tools for research and development in chemistry, materials and energy science, engineering, and biology. The methods developed in this project will be made available in a timely fashion through the Turbomole quantum chemistry software, which has a growing and diverse user community in both academia and industry. The PI is also involved in educational and outreach activities to bring computational chemistry to a broader group of scientists, including students at undergraduate institutions with large minority populations.

加州大学欧文分校的Filipp Furche得到了化学部化学理论模型和计算方法计划的支持，以开展超出随机相近似(RPA)的电子关联研究。这个项目的中心假设是，与现有的基于半局域密度泛函或Hartree-Fock理论的方法相比，RPA为精确和有效的电子相关处理提供了更好的起点。新开发的方法将应用于目前现有的电子结构方法难以或不可能处理的问题，包括过渡金属团簇的键激活、具有小间隙的镧系元素和榄系元素络合物，以及多极结合阴离子。电子结构计算是化学、材料和能源科学、工程和生物学研究和开发中不可缺少的工具。在这个项目中开发的方法将通过透波莫尔量子化学软件及时提供，该软件在学术界和工业界都有不断增长和多样化的用户群体。国际和平研究所还参与了教育和推广活动，将计算化学带给更广泛的科学家群体，包括拥有大量少数民族人口的本科院校的学生。