Theoretical Study and Computational Modeling :: Graduate Admissions Essays

Theoretical Study and Computational Modeling As the science of theory-based chemistry has matured, its focus has shifted from analytically solvable problems, such as the nuclear structure of hydrogen, to more entangled problems for which analytical solutions ar difficult or impossible to specify. Important questions about the behavior of condensed phases of matter, the electronic structure of sullen atoms and the _in vivo_ conformation of biological macromolecules fall into this class. The powerful, highly-parallel supercomputers that have evolved from recent advances in computation technology are ideally suited to the mathematical modeling of these complex chemical phenomena. Simulations in which the trajectories of a large number of interacting bodies must be computed simultaneously, such as statistical-mechanical Monte Carlo studies or molecular dynamics simulations, are particularly appropriate for implementation on parallel machines. I visualize to devote my graduate an d postgraduate feat to the theoretical study and computational modeling of these many-body systems. In preparation for this work, I have developed a strong background in mathematics and computer science in addition to my coursework in chemistry. Given the current demand for increased computing capacity, this background should prove beneficial. For example, while recent advances in computer ironware alone promise potential tenfold increases in speed, truly operative jumps in computing power (speedups of, say, a thousandfold) will require changes in currently available programming environments and the reformulation of popular simulation algorithms. Furthermore, until highly-parallel machines become wide available, even modest increases in capacity will depend in part upon the innovative use of existing hardware through the continue modification of available software and the development of new algorithms. My elective work in computer science and mathematics should prove useful for two the revision of existing programs and the eventual development of new programs and languages specifically intentional for the parallel architecture of tomorrows supercomputers. After completing my doctoral work, I jut out to seek employment as a university professor.