Current PhD Students

Q&A with Pavan Kumar Behara

Pavan Kumar Behara
PhD Candidate, CDSE

What made you choose UB for your PhD?

My first exposure to computational science goes back to my undergraduate studies where I developed multi-objective optimization tools for fed-batch fermentation processes. The ease with which highly complex physicochemical processes can be described by mathematical equations solved on a computer motivated me to choose modeling and simulation as my career path in chemical engineering. I chose University at Buffalo (UB) for my Master’s in Chemical Engineering because of its excellence in computational sciences research. After coming here and working on a master’s thesis, my passion for applied mathematics and software engineering has been strengthened. During this period I came to know about the inception of Computational and Data-Enabled Science & Engineering (CDSE) program at UB, through CDSE days workshops. As I explored the opportunities I found a fit with Prof. Michel Dupuis, a world recognized expert in computational chemistry, and started working in his group.

What do you like most about CDSE at UB?

CDSE emphasizes a cross disciplinary approach to modeling and big data analytics in the physical sciences. A three pronged skills enhancement in the areas of computing, data science and applied mathematics makes it unique. This program helps in filling the knowledge gaps in algorithm and software design related aspects for a person with an engineering background like me. This structured way of learning along with close mentoring by faculty committee helps me excel in my research. Close collaboration with the Center for Computational Research (CCR), which has a dedicative staff who always help with the nuances of our simulations, is a big advantage for CDSE program.

What are you working on?

My thesis research deals with high performance computing modeling in chemistry and materials, in particular it entails the development of methods and software in the field of solid state chemistry for materials discovery and design. Specifically, I am working on modeling charge carrier transport in materials for solar energy conversion.

What is your vision for the future?

I aspire to pursue a career as a computational molecular scientist and stay close to the field of chemical sciences. I intend to develop methodologies that would help solve the world’s energy problems. I also like to emphasize and promote computational science education in whatever way possible.