The many-electron quantum theory is the basis for a first-principles description and understanding of properties of atoms, molecules, and materials. Breakthrough in electronic-structure methods and algorithms can have far-reaching impact on chemistry, physics, and materials science where first-principles computations are becoming increasingly important.

Kohn-Sham density-functional theory within its local-density approximation (LDA)and generalized gradient approximations (GGAs) is presently the "standard model" for materials science. These approximations are usefully accurate for a large variety of applications. However, they fail in a number of well-documented situations, among which are the mixed bonding systems (e.g., molecules adsorbed on metal surfaces, metal-insulator interfaces), systems with strong degeneracies (e.g., bonding breaking, transition states, f-electron systems), or systems where both the ground-state energy and quasiparticle excitation energy levels must be accurately described (e.g., point defects in solids).

One major scientific objective of the group is to develop computational approaches and softwares that can be applied to tackle the above-noted challenging problems for materials science. The group is also devoted to understanding intriguing physical properties of materials, and designing novel materials that can be useful for resolving the pressing environmental and energy problems faced by the human society.