Theoretical Study and Computational Modeling :: Graduate Admissions Essays

Theoretical Study and Computational modelling As the science of theoretical chemistry has matured, its focus has shifted from analyticly resolvable problems, such as the atomic structure of hydrogen, to more complex problems for which analytical solutions are difficult or impossible to specify. Important questions about the mien of condensed phases of matter, the electronic structure of heavy atoms and the _in vivo_ conformation of biological macromolecules fall into this class. The powerful, highly-parallel supercomputers that build evolved from late advances in computing technology are ideally worthy to the mathematical modeling of these complex chemical phenomena. Simulations in which the trajectories of a considerable 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 plan to devote my graduate and post graduate fetch 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 incumbent demand for increased computing power, this background should prove beneficial. For example, while recent advances in computer hardware alone promise potential decimal increases in speed, truly significant jumps in computing power (speedups of, say, a thousandfold) will require changes in currently available programming environments and the reformulation of favorite simulation algorithms. Furthermore, until highly-parallel machines become widely available, even modest increases in capacity will depend in part upon the innovative use of subsisting hardware through the continued modification of available software and the developing of new algorithms. My elective work in computer science and mathematics should prove useful for both the revision of existing programs and the eventual maturement of new programs and languages specifically designed for the parallel architecture of tomorrows supercomputers. After finish my doctoral work, I plan to seek employment as a university professor.