Density Functional Theory
- Geometry optimization, total-energy calculations, and convergence testing.
- Electronic band structures, density of states, charge density, and work-function analysis.
- Optical, magnetic, catalytic, and interfacial properties of two-dimensional and inorganic materials.
- Defects, heterostructures, adsorption, reaction pathways, and photocatalytic mechanisms.
Advanced Methods
- GW and Bethe-Salpeter equation (GW+BSE) calculations.
- Ab-initio non-adiabatic molecular dynamics (NAMD) simulations.
- Molecular dynamics simulations for structural stability and materials behavior.
- Multiscale modeling workflows that connect atomistic insight with materials performance.
