Theoretical/Computational Chemistry, First-Principles Electronic Structure Theory, First Principles Molecular Dynamics, Computational Materials Chemistry and Physics, Surface Reactions.
B.S. The University of Tennessee, Knoxville (2001); Ph.D. Princeton University (2006); BNNI Postdoctoral Scholar, The University of California, Berkeley (2006-2009); Lawrence Fellow, Lawrence Livermore National Laboratory (2009-2011)
The research projects in my group are in the broadly defined field of first-principles electronic structure theory and its application in areas of materials chemistry and physics. Computational methods based on first principles theory have greatly advanced in recent years, and computations have started to play a pivotal role in materials innovation, in addition to developing fundamental understanding in chemistry and physics. The quantum mechanical calculations are employed to obtain numerical description of the electronic structure of systems, from which various electronic, optical and dynamical properties are obtained using various computational methods. Both fundamental and applied aspects of materials chemistry/physics and condensed phase dynamics are investigated in my group. We are also interested in advancing applicability and accuracy of large-scale electronic structure methods on high-performance computers by developing novel computational methods for investigating various materials and condensed phase systems.