Density Functional Theory

Density functional theory (DFT) is a first-principles quantum-mechanical method for investigating the electronic structure and properties of molecules and materials. Using the Vienna Ab initio Simulation Package (VASP), our group calculates stable atomic structures, adsorption and reaction energies, transition states, and charge distributions to reveal catalytic mechanisms and materials behavior at the atomic scale.

Software Website: Vienna Ab initio Simulation Package (VASP)

Key Features and Applications of VASP

DFT connects atomic structures with their energetics and electronic properties, enabling quantitative comparisons of surface adsorption configurations, catalyst surfaces, and elementary reaction steps.
Using VASP, we perform geometry optimization, transition-state searches, electronic-structure analysis, and ab initio molecular dynamics to investigate heterogeneous catalysis, electrochemical interfaces, and functional materials.

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