Quantum Simulation - DFT

Research Interest

• Machine Learning Interatomic Potential, and material discovery.

• 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.