Theoretical Study and Computational Modeling :: Graduate Admissions Essays

Theoretical Study and Computational Modeling    As the science of theoretical chemistry has matured, its focus   has shifted from analytically solvable 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 behavior 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 have   evolved from recent advances in computing 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 plan to devote my   graduate and postgraduate work 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 hardware alone   promise potential tenfold 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 popular simulation algorithms.   Furthermore, until highly-parallel machines become widely   available, even modest increases in capacity will depend in part   upon the innovative use of existing hardware through the   continued modification of available software and the development   of new algorithms.   My elective work in computer science and   mathematics should prove useful for both the revision of   existin g programs and the eventual development of new programs   and languages specifically designed for the parallel   architecture of tomorrow's supercomputers.      After completing my doctoral work, I plan to seek employment as   a university professor.