Electronic structure calculations using Density Functional Theory (DFT)

Electronic structure studies of defects using QC-OFDFT multi-million atom calculations

What is the effect of cell-size on the energetics of defects? What is the role of macroscopic deformations on the defect-cores? How do stable prismatic dislocation loops form in metals?

Field Theoretic Fomulation of the Quasi-Continuum

Can ghost forces be removed from the Quasi-Continuum Method?

Ab initio Computations of Non-Equilibrium Systems

How can large leads be handled in the Non Equilibrium Greens Function (NEGF) formalism of Quantum Transport System?