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$1.3M Grant Helps Physics Professors Develop Materials Simulation Software

Last Updated on December 20, 2017 at 12:00 AM

Originally published December 20, 2017

By Pablo Villa

UTEP Communications

Tunna Baruah, Ph.D., associate professor in the Department of Physics, is humble about being named a recipient of a grant to further her computational research into the properties of materials.

associate professors
Tunna Baruah, Ph.D., right, and Rajendra Zope, Ph.D., both associate professors in the Department of Physics at UTEP, receveid a $1.3 million grant from the U.S. Department of Energy’s Office of Science. Photo: Laura Trejo / UTEP Communications

But there is nothing modest about the prize bestowed upon her.

Baruah, along with co-principal investigator Rajendra Zope, Ph.D., associate professor in the Department of Physics, received a $1.3 million grant from the Department of Energy’s Office of Science.

“Personally, I was very delighted considering how tough it is to get such a grant through open competitions,’” she said. “Then the next thing was, ‘OK, we need to talk about making plans. This is a significant undertaking.”

The funding allocated to Baruah and Zope is part of a nearly $5 million award that is divided among several universities to design computational models that can test the effectiveness of a variety of materials more accurately. Baruah said UTEP is getting the largest portion of the total research funding because the software development will primarily occur on campus. 

She added that the money also will go toward supporting two students and two postdoctoral researchers.

If successfully developed, Baruah said, the software will be able to run accurate quantum mechanical simulations efficiently to predict materials properties and can lead to materials design for various applications. Major technical innovations are closely related to discovery of new materials, she said.

The grant aims to improve upon the existing density functional approximations that are used in quantum mechanical prediction of materials properties and develop a software that can harness the power of modern computers to predict, screen and optimize materials. The enhanced capability for materials screening can help in targeted synthesis that would result in major cost-savings. One example is computational design and testing of metal-organic frameworks that can absorb of environmental pollutants such as flue gas.

“At the core of the project is this – you can computationally screen materials accurately and efficiently,” Baruah said. 

Zope added that any advancement in the method to more accurately predict system properties and system behaviors will be transformative.

“The method requires approximation,” Zope said. “You can’t do the exact quantum mechanical calculation for any system that has more than one electron. So, one has to use approximations. This project is about overcoming the limitations of those approximations. Any improvement in the theory, in terms of its predictive capability, is going to make a huge impact on the way currently these approaches are used.”

Robert Kirken, Ph.D., dean of the College of Science, said the grant is an important validation of Baruah’s work. 

“Our computational physics is being recognized by one of the toughest agencies to get funded by,” Kirken said. “This is a grant that was awarded based on the merits of the science, competing against the best programs in the country. Our receipt of $1.3 million, basically a quarter of the total amount, is due to the fact that her group is providing key research for that program.”

Baruah and Zope agree that the grant not only raises UTEP’s profile in the national research spotlight, it also is an enriching experience for the students and postdoctoral researchers who get to work within its framework.  

One of those students is Carlos Diaz, a Ph.D. student in UTEP’s computational science program. He is working to optimize the code of the software being produced by the grant. Diaz said the experience he is gaining will prove invaluable in his future academic career. 

“These are new theories and new approaches we’re working with,” Diaz said. “Right away, it is very impactful. It puts you at the forefront of the field. It is an opportunity to work with collaborators, some of whom are highly respected people in the field. I am glad to have such an experience, which will help me in establishing my future career in computational science.”

According to Zope, postdoctoral reserachers and students like Carlos play a major role in the research work.

“It would not have been possible for us to have sustained competitive funding for the last 8 years without dedicated students and postdocs,” he said. 

Baruah said the project also will push the limits of UTEP’s capacity to conduct this type of research. In the future, she hopes that the University’s infrastructure will grow in order to expand and elevate such research efforts. 

“There are growing pains associated with these types of grants and facilities,” Kirken said. “As UTEP adds more computational scientists, we need to be able to make sure that we keep up and continue to provide them with the resources that they need to do this of type of research. It’s an exciting time because we are actively building our future.”