Computational Materials Science

Jacek Jakowski

Brief Bio

Scientific interests and background include development and application of new methods in computational chemistry, electronic structure, statistical mechanics, quantum dynamics, theory of intermolecular interactions, computational material science, nanochemistry, van der waals complexes, scientific software development, high performance computing, and GPU computing.


Current research focuses on the development of efficient quantum dynamics methods for the application in energy research and modeling nanoscale advanced materials. Using a combination of complementary methods based on the theory of quantum mechanics, our group developed a new computational capability to study the dynamics of possible energy and materials applications. Using the NICS-managed Kraken supercomputer to perform massively parallel modeling and simulation studies in which a graphene (carbon) flake was bombarded by an ensemble of 1,000 hydrogen atoms to examine the likelihood of accumulation (adsorption) of the hydrogen on the porous graphene surface, the group found that quantum nuclear effects are responsible for increased adsorption selectivity of deuterium over hydrogen on graphene. Understanding how materials with light nuclei—most especially hydrogen—behave on nanoporous surfaces is essential in the design of new materials for energy science applications.

New Capability Helps Overcome Limitations in the Study of Energy and Materials Applications