Computational and Theoretical Chemistry

Research in Computational and Theoretical Chemistry emphasizes the 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 DOE mission. Part of the focus is on simulation of dynamical processes that are so complex that efficient computational implementation must be accomplished in concert with development of new theories and algorithms. Efforts must provide theories and computational approaches to understand, predict, and control energy and chemical transformations in systems relevant to DOE missions. 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 non-resonant, coherent, dissipative, and entangled processes as well as rare events. Development of novel theories and simulation capabilities for theory-guided control of externally driven electronic and spin-dependent processes in real environments is encouraged.

CTC does not support projects based exclusively on (i) the “mature use” of presently available implementations of computational and theoretical chemistry methods and/or approaches, or (ii) the development of phenomenological models and empirical parameterization of models. AI/ML focused efforts in CTC must develop algorithms and methods to advance the current state-of-the-art in exascale or quantum hardware-based simulations of chemical systems and processes for fundamental knowledge discovery. Methods for, or applications to, systems that do not explicitly consider rearrangements of quantum-mechanical degrees of freedom are not supported.

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. Aaron Holder.