Quantum Simulation - DFT
Research Interest
Research Interest
Perdew-Zunger Self-Interaction Correction.
Optical properties of chiral materials.
Workflow development for excited-state quantum chemistry calculations.
Time-Dependent Density Functional Theory.
Photochemistry and Exciplex.
Development of new density functionals.
Exchange energy, Correlation energy, Exchange-only potential, Hybrid methods
Dimensional Crossover problems.
DFT in two dimensions.
Dispersion Interaction.
New non-local correlation methods for van der Waals molecules and solids.
Two-dimensional materials and Hetero-structures.
Study of interfaces between the metal surface and organic compounds.