Development of Electron Correlation Methods Based on the Random Phase Approximation

该奖项由2009年美国复苏和再投资法案(公法111-5)资助。加州大学欧文分校的Filipp Furche得到了理论和计算化学计划颁发的奖项的支持，该奖项旨在开展基于随机相位近似(RPA)的电子关联方法的研究。这种方法使用高效的波函数技术来实现RPA，同时使用密度泛函风格的近似来校正剩余的误差。PI和他的团队的目标是拥有100多个原子的超大型系统。由于电子结构计算是化学研究和开发不可或缺的工具，这项工作的影响远远超出了理论化学界。在这个项目中开发的方法正在被合并到透波莫尔计算化学代码中，该代码在学术界和工业界都有越来越多和多样化的用户社区。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小型学院的学生。

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).Filipp Furche of the University of California, Irvine is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of electron correlation methods based on the random phase approximation (RPA). This method uses highly efficient wave function techniques to implement RPA while correcting the remaining error with density functional style approximations. The PI and his group are targeting very large systems of over 100 atoms.Because electronic structure calculations are an indispensable tool for chemistry research and development, the impact of this work extends far beyond the theoretical chemistry community. The methods deveoped in this project are being incorporated into the Turbomole computational chemistry code 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 as small colleges with large minority populations.