Potential Student Research Projects

Below is a list of potential research projects for students joining the Bredesen Center. Please note these are only a few of the projects available for students admitted to the program. Please feel free to contact any ESE or DSE faculty researcher with questions.

For more information or to apply to the Bredesen Center follow these application instructions:

Application Info

Dr. Stephan Irle

Quantum Chemistry for Energy Sciences

The simulation of nonequilibrium processes in complex energy-relevant systems such as heterogeneous catalysis, crystal growth in geosciences or redox reactions on supercapacitor surfaces demands the inclusion of electronic structure in long timescale reactive molecular dynamics (MD) simulations. The density-functional tight-binding (DFTB) method is an approximate version of density functional theory (DFT) that is three orders of magnitude faster. We achieve a predictive quality of DFTB/MD simulations by using a combination of a) the best possible physics within a TB framework and b) a differential neural network (DNN) for correcting systematic deviations from chemical accuracy. Since the neural network is trained to predict errors of the DFTB method rather than new physics, the DFTB+DNN approach will be able extrapolate energies and forces for structural configurations that were not included in the training sets, unlike conventional NN-based potentials. The project will involve further development and implementation of the DFTB+DNN method itself and/or its application in highly accurate long timescale reactive MD simulations for catalysis, geochemical, and energy sciences.

If you have questions, please contact Dr. Stephan Irle at irles@ornl.gov.