Electron Correlation Beyond the Random Phase Approximation

加州大学欧文分校的Filipp Furche获得了化学系化学理论模型和计算方法项目的奖项，以开展超越随机相位近似（RPA）的电子相关性研究。该项目的中心假设是RPA提供了一个更好的起点，准确和有效的电子相关处理比现有的方法基于半局域密度泛函或Hartree-Fock理论。新开发的方法将被应用到目前可用的电子结构方法，包括过渡金属簇，镧系元素和锕系元素的配合物与小间隙，和多极束缚阴离子的键激活是困难或不可能处理的问题。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不可或缺的工具。该项目开发的方法将通过Turbomole量子化学软件及时提供，该软件在学术界和工业界都有越来越多的不同用户。PI还参与教育和推广活动，将计算化学带给更广泛的科学家群体，包括少数民族人口众多的本科院校的学生。

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.