Density Functional Theory

Our research in electronic structure methods, particularly density functional theory (DFT), spans investigations of improved physical approximations (new functionals, time-dependent DFT), development of high-performance quantum simulation codes (SeqQuest), and applications focused on probing microscopic materials chemistry underlying challenging materials problems.  The research encompasses the pursuit for predictive simulations of materials behavior to inform engineering scale assessments: the search for new methods to quantify the role of electronic excitations and charge transport for energy storage, characterize states of matter far from equilibrium (energetic materials, shock wave physics, and equation of state), for aging and radiation response; researching high-performance implementations of these methods for practical applications; and deploying these advanced capabilities for problems of mission relevance.  DFT is also used as the quantitative foundation for adding high-fidelity to dynamical simulations, training new molecular dynamics interatomic potentials and related coarser scale modeling methods.

Related Projects
Hardware/Software Codesign for Exascale Computing
Contact
Littlewood, David John, djlittl@sandia.gov