Computationally Intensive Research Project

New Theoretical Developments and Computational Studies of Complex Processes in Environmental Chemistry, Waste Containment, and Biochemistry

L. Rene Corrales¹, Eric Bylaska¹, Hannes Jonsson², Ram Devanathan¹, Kiril Tsemekhman², David Baker², Nicola Marzari³, Kieron Burke⁴, Alastair Cormack⁵

¹Pacific Northwest National Laboratory, ²University of Washington, ³Massachusetts Institute of Technology, ⁴Rutgers University, ⁵Alfred University

FY07 Allocation - 500,000

Abstract

The proposed project brings together projects from different fields that share common theoretical and computational challenges. The grand challenge of the project is represented by (1) the scale of the problem that requires cutting-edge computational technology, (2) the development of modern methods to study complex interactions, and (3) the development of universal tools inspired by the broad mix of collaborators. The project is divided into theoretical development and computational studies in which methods and new developments will be used to study complex problems in (1) environmental chemistry, (2) waste containment, and (3) biochemistry. The theoretical developments include adding self-interaction corrections, using density functionals including self-exchange, implementing hybrid OEP and Meta-GGA functionals, exploring the time-dependent density functional theory (DFT) and GW approximations, and building QM/MM schemes. The projects include redox reactions at transition metal oxide surfaces, chemical reactions at the interface between transition metals and solvated environments, self-trapped excitons-mediated diffusion in amorphous silica and zirconia, chemical processes of bioactive glasses, large-scale simulations of "nontherm" processes due to excited states in insulators, and protein-protein interfaces in solvents. The objective is to better characterize complex processes by providing an accurate description of the local electronic structure in a wide range of molecular environments.