Electron Correlation Beyond the Random Phase Approximation

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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.