Computational Method and Software Development
Advancing materials science requires not only applying existing computational methods but also developing new and more efficient tools. [cite_start]A key part of my work involves creating software and methodologies that streamline the process of computational discovery, effectively connecting first-principles calculations and molecular dynamics simulations.
My contributions in this area include:
DFTCONTROL Developer: I am the developer and primary user of "DFTCONTROL," a Python package designed to facilitate the generation, execution, error handling, and data analysis of simulations. This tool streamlines our computational workflows and ensures robust, reproducible results.
ABINIT Contributor: I have contributed to the development of ABINIT, a major open-source software suite for materials simulation. My specific contributions improved the analysis of Raman spectra and the calculation of nonlinear optical properties.
Force Field Development: My work also involves developing and fitting interatomic potentials, such as the charged-optimized many-body (COMB) potential for the Al-O-Se-Zn system. Creating accurate potentials is essential for enabling large-scale molecular dynamics simulations of complex systems.
These efforts are critical for building a robust and efficient computational framework, enabling more powerful and reliable simulations to predict material behavior.