GEAR Program Focus On Dr. Sophya Garashchuk

Computational Simulations to understand Advanced Materials Properties

Sophya Garashchuk, a member of the MADE in SC Modeling and Computation Core, is a chemistry professor at the University of South Carolina, but she works with pen and paper, and computers, rather than with chemicals. The results, however, are not merely abstract. Her research unravels the details of chemical processes at the level of atoms and molecules, as they collide and rearrange. Over the past 15 years, computational chemistry tools gained predictive powers and user-friendliness, and are no longer limited to theoretical offices. Computational chemistry software is widely used in experimental labs. The simulation accuracy, however, strongly depends on the system size. For a molecule with up to a hundred electrons, the theoretically determined shapes and energies rival experimental accuracy; for a hundred atoms, the accuracy of calculations is still quite good; beyond that, rigorous quantum theory becomes prohibitively expensive and researchers most-often resort to empirical interatomic forces. Improving the situation for large molecular systems is the focus of Garashchuk's research. Her group develops methods of molecular dynamics combining exact, approximate and classical description in a seamless and consistent way for better accuracy and computational efficiency. Some of this research is currently supported through the 2018 GEAR award from SC EPSCoR, entitled “Simulation of nuclear quantum effects on properties of advanced materials employing adaptable Gaussian bases.” The project combines theory development[1,2] with computational studies of novel photoactive materials developed by the Shustova group[3,4], and, generally, helps to expand interactions between researchers in chemistry, mathematics and computer science. Combination of chemical experiments, theory, high-performance scientific computing and machine learning holds great promise for adaptive rational design of new materials.

May 9, 2019

The goal of the Grants for Exploratory Academic Research (GEAR) Program is to encourage faculty researchers at South Carolina colleges and universities to compete effectively for research funding to support the research clusters associated with the National Science Foundation (NSF) Research Infrastructure Improvement (RII) Track 1-Award entitled Materials Assembly and Design Excellence in South Carolina (MADE in SC).

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