This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).
In this CAREER project, supported by the Theoretical & Computational Chemistry Program of the Chemistry Division, Prof. Edward Valeev of the Virginia Polytechnic Institute and State University together with his students and postdoctoral workers will carry out research on the rigorous development of wave-function-based electronic structure methods utilizing functions explicitly dependent on the interelectronic distances. This "R12" technology will be extended to treat a wide range of chemical systems and phenomena by combining with ground- and excited-state single-reference coupled-cluster methods and general multi-reference wave functions, and adapting the R12 methods to the relativistic regime. The educational plan focuses on introducing computer simulations into advanced undergraduate chemistry classes as well as developing web-oriented workshops on modern scientific software development in computational science.
This work addresses an important problem that may make possible reliable computational studies of large systems and very high accuracy studies of small systems, both of which are not possible with traditional methods. The results should find application in many areas of chemistry and beyond. The dissemination of the newly developed software to the community free of charge will increase the impact of this work, since electronic structure codes are already used by a significant number of practicing chemists. The educational component can be expected to increase interest in computational science early in a student's career, helping to address the shortage of qualified computational scientists.
