Computational Materials Science- DFT and Informatics List

Some groups and the corresponding people to watch out for in the field of Computational Materials Science, DFT and Materials Informatics are :

• Ravishankar Sundararaman: Ab-initio (density functional theory based) methods for predicting material properties (electronic properties, non-equilibrium carrier dynamics) in a wide range of applications such as catalysis, photosynthesis. Moreover, developing in house open source software such as JDFTx which is a signifcant learning opportunity in these terms of managing computational power.

• Prof. Noa Marom’s work on Density functional theory and many body perturbation theory based simulation of materials and discovery of novel materials for quantum computing

• Kristin Persson: The Materials Project, Ab inito Computational methods and high-performance computing technology related work.

• Gerbrand Ceder: Computational work in DFT and Machine learning based design of novel materials.

• Anubhav Jain: Computational design of materials, data analysis and has a blog.