Computational and Theoretical Chemistry

Research in Computational and Theoretical Chemistry emphasizes sustained development and integration of new and existing theoretical and massively parallel computational approaches for the deterministic, accurate and efficient prediction of chemical processes and mechanisms relevant to the BES mission. Part of the focus is on simulation of processes that are so complex that efficient computational implementation must be accomplished in concert with development of new theories and algorithms. Efforts should be tightly integrated with the research and goals of BES and should provide computational tools to advance the fundamental science that underpins the development of new processes for the generation, storage, and use of energy. Efforts should include applications to real molecular and nanoscale systems. Applications may include the development or improvement of modular computational tools that enhance interpretation and analysis of advanced experimental measurements, including those acquired at DOE user facilities, or efforts aimed at enhancing the accuracy, precision, applicability and scalability of quantum-mechanical simulation methods. Also included are development of spatial and temporal multiscale methodologies that allow for time-dependent simulations of resonant, non-resonant and dissipative processes as well as rare events. Development of capabilities for simulation of light-matter interactions, conversion of light to chemical energy or electricity, and the ability to model and control externally driven electronic and spin-dependent processes in real environments are encouraged. These phenomena may be modeled using a variety of time-independent and time-dependent simulation approaches.

Emphasis is given to (i) advancing the accuracy and affordability of electronic structure methods and (ii) developing simulation approaches that enable efficient use of accurate electronic structure approaches. The program does not support (i) projects based exclusively on the use of standard, off-the-shelf computational packages, or (ii) the development of phenomenological models and empirical parameterization of models.

Details of the current research portfolio may be found in the abstracts of the most recent principal investigators’ meeting.  For more information about this research area, please contact Dr. Jeffrey Krause or Dr. Aaron Holder.