A high performance web-based system for molecular electronic structure visualization

Authors:
A. J. Pounds;M. Buttersworth;B. A. Mantooth
Affiliations:
Department of Computer Science, Mercer University, 1400 Coleman Avenue, Macon, GA and Department of Chemistry, Mercer University;Department of Computer Science, Mercer University, 1400 Coleman Avenue, Macon, GA and ComputerLogic, Inc., Macon, GA;Department of Computer Science, Mercer University, 1400 Coleman Avenue, Macon, GA
Venue:
Journal of Computing Sciences in Colleges
Year:
2004

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Abstract

To facilitate research in theoretical chemical physics, and to also enhance the knowledge of undergraduate students in bonding theory, we have developed a tool for the real-time visualization of molecular orbitals. Typically these calculations take anywhere from several minutes to hours on a single processor, and therefore are unsuitable for use in a classroom setting. The tool utilizes a custom-designed web based interface to remotely drive a heterogeneous parallel virtual machine which performs the quantum mechanical calculations and the evaluation of the molecular wavefunctions over the spatial coordinates of the molecule. These results are subsequently passed to another system that generates the graphical representation of the orbitals and returns a web viewable form to the user's display. By carefully considering issues related to the data parallelism, processor strengths, load balancing, and network bandwidth, we have developed a tool that is fast enough for world wide classroom instructional use. Furthermore, because the tool is general enough to handle virtually any molecule, it can be widely used for general research in molecular science and bonding theory.