Development of Electron Correlation Methods Based on the Random Phase Approximation

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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.