Alexander Sokolov

James L. Carmon Scholarship Award 2013

Alexander Sokolov, PhD candidate in chemistry, uses mathematics and quantum physics to calculate the chemical and physical properties of molecules. Understanding these basic properties requires a heavy computational burden, even for small molecules, and accurate descriptions of large molecules are exceptionally difficult. As part of his PhD research, Sokolov is searching for mathematical and computational approaches to better understand the properties of large, complex molecules. He is working to refine and optimize the computer code used in a theoretical method known as density cumulant functional theory, or DCFT. Sokolov’s discoveries promise to revolutionize the field of computational quantum chemistry, as his work may one day allow researchers to compute the properties of large molecules without using empirical parameters. That is, researchers could rely completely on computers to conduct “experiments” without ever using a laboratory, which would make experimentation cheaper and would allow researchers to conduct theoretical experiments with large molecules that may be impossible to perform in a lab.