Overview

The urgent demand for new technologies has greatly exceeded the capabilities of current materials research. In the past decades, computational modelling has been playing an increasingly important role in accelerating materials discovery and innovation. Understanding the atomic structure of a material is the first step in materials design. Our group has been focusing on the development of various computational methods/codes for materials discovery. In the mean time, we also develop and employ different levels of physical simulation techniques (electronic structure calculation, molecular dynamics, .etc) to investigate the materials’ structure-property relation.

Areas of Interest

At present, we are primarily interested in the following subjects:

Software Development

A key to enable large scale coordination in science is to develop open-source software packages and let researchers generate and deposit data to the public. To facilitate the materials discovery and physics modeling, we are also developing various codes for different purposes.

  • USPEX: a powerful code for structure prediction
  • PyXtal: a Python library for crystal structure generation
  • PyXtal_FF: a Python library for force field development
  • vasprun-xml: a Python library for parsing vasprun.xml
  • CMS: a GitHub repository for group activities

Data Services

Affiliation

Our group is also part of the Catalysts Institute sponsored by NSF.

Fundings:

We acknowledge the following funding agencies for their generous support