Home Members Research Publications Gallery

Develop theoretical Models and Algorithms

Ongoing Project

  1. Exchange-correlation functionals for low dimensional systems
    • Exchange energy functionals based on DME in 2D and corresponding correlation energy functional.
    • Colle-Salvetti type correlation energy functional.
  2. Exchange – Correlation functionals in three-dimensions.
    • Long-range corrected hybrid functionals for molecular systems.
    • Screened meta-GGA hybrids for solids.
  3. Development of the Pseudo-potential approach for meta-GGA functionals in plane wave basis set codes.
  4. Development of the accurate semi-local exchange potential for band gap calculations.
  5. Applying meta-GGA range-separated functionals in the time-dependent DFT.
  6. TDDFT applied to molecules and solids with meta-GGA kernels.
  7. Implementation of meta-GGA range-separated hybrid functionals in the all-electron codes.
  8. Development of dielectric dependent meta-GGA level range-separated hybrid functionals.
  9. Use of non-local van der Waals density functionals with semi-local exchange-correlation functionals.
  10. Study of non-local electron correlation in biological molecules and their interaction with metal surfaces.
  11. Study of the meta-GGA level hybrid functionals in the prediction of excited state properties: A comprehensive comparison with many body GW approximations.

Calculation tools

  • Fortran and C (For basic programming)
  • OCTOPUS(2D calculations)
  • NWCHEM(LC-functionals)
  • Wien2K(All electron)
  • QCHEM, ADF, Dmol3(For TDDFT)
  • Crystal, ADF, CASTEP(For Solids)

Group Activities

Physics
Development of screened range-separated meta-GGA hybrid functional for solid (submitted).
Physics
Band gap comparison of screened range-separated meta-GGA hybrid functional with HSE06 functional (submitted)
Physics
Lattice constant comparison of screened range-separated meta-GGA hybrid functional with HSE06 functional (submitted)
Physics
Exchange potentials for 6-electron parabolic quantum dot using different 2D-functionals. J. Phys. Chem. A 122, 3455 (2018)
Physics
Meta-GGA exchange-hole for two-dimensional quantum system J. Phys. Chem. A 121, 4804 (2017)