Electronic structure calculations using Density Functional Theory (DFT)

Can we construct a seamless-mutiscale approach that has quantum mechanical resolution at defect core and is sensitive to long range continuum stresses in materials?

  • Non-periodic finite-element formulation of orbital-free density functional theory (OFDFT)
  • Quasi-continuum orbital-free density-functional theory (QC-OFDFT): A route to multi-million atom non-periodic OFDFT calculation
  • Non-periodic finite-element formulation of Kohn-Sham density functional theory (KSDFT)

    • 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?

  • Dislocation Studies
  • Energetics of Vacancies in Aluminium

    • Field Theoretic Fomulation of the Quasi-Continuum

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

  • Field Theoretic Fomulation of 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?

  • Quasi Continuum reduction in NEGF formalism