I will perform dft calculations using vasp, gpaw, qe, and ms

I offer professional DFT (Density Functional Theory) calculations using VASP, GPAW, Quantum ESPRESSO, Material Studio, and Gaussian, with a focus on materials modeling for energy applications, including batteries and electrocatalysis. My work covers key reactions such as the oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER), as well as adsorption studies, catalyst surface/interface analysis, and the construction of specific crystal facets. I also create and analyze heterostructures, helping to explore interfacial effects and charge transfer between layered materials. Services include accurate structure optimization, electronic property calculations (DOS, PDOS, band structure, d-band center), and charge distribution analysis. For data analysis and visualization, I use VESTA, ASE, and Python for atomic and structural visualization, and Origin, Excel, Python, and Microsoft Office tools for high-quality plots and professional reports. Whether you're working on catalyst design, battery materials, or surface/interface modeling, I can deliver reliable, publication-ready results with clear documentation and visualizations.