SC740 SEMINAR REPORT 12 for Frederick L. Jones
PRESENTER: Dr. Jerry Leszczynski
TOPIC: Parallel Computing in Chemistry
OVERVIEW
Dr. Jerry Leszczynski’s presentation focused on one very important parallel computing application in the field of Chemistry, i.e., Computational Chemistry. Computational Chemistry involves the following: (1)Molecular Mechanics (Force Fields), (2) Quantum Mechanics, (3)Semi-empirical Methods and (4)Ad initio Methods.
After describing the research process in Computational Chemistry, Dr. Leszczynski described in depth his research into several Molecular Structure comparisons and several Molecular Structure Interactions that were completed on parallel computing systems.
COMPUTATIONAL CHEMISTRY
Dr. Jerry Leszczynski started his presentation by defining the field of Computational Chemistry. Computational Chemistry involves the following: (1)Molecular Mechanics (Force Fields), (2) Quantum Mechanics, (3)Semi-empirical Methods and (4)Ad initio Methods.
Dr. Leszczynski’s research process in Computational Chemistry was presented in the form of a flow chart. The Computational Chemistry research process flow chart that Dr. Leszczynski presented had the following steps:
(7A)Calculation of Energy Gradient (7B) Calculation of Integrals
(8) Variation of Molecular Geometry
(9) Finished
The Computational Chemistry research process flow chart had feedback loops in it, e.g., Step 8 could provide feedback to Step 1. Thus, the research process was an iterative refinement process.
After describing the research process in Computational Chemistry, Dr. Leszczynski described in depth several Molecular Structure comparisons such as the comparison of the structure of the Carbon 60 molecule with structure of the Silicon 60 molecule. Afterwards, Dr. Leszczynski described several Molecular Structure Interactions such as the interaction of Nitroaromatic molecules with Iron.
PARALLEL COMPUTING
As the Scientific Computing Seminar Abstract for Dr. Leszczynski’s presentation noted, the ultimate breakthrough in quantitative description of extended molecular systems has been limited by the availability of inexpensive computing power. This limitation, however, appears to be lifting by the emergence of parallel computing.
Dr. Leszczynski’s presentation in Computational Chemistry is an example of the use of parallel computing systems to model Molecular Structure and Interactions. Dr. Leszczynski made a point of identifying the different parallel computing systems that are being used in the ongoing research of the Computational Center for Molecular Structure and Interactions, Department of Chemistry at Jackson State University.
However, Dr. Leszczynski also occasionally noted that some of the application software packages that they used in Computational Chemistry did not benefit from running on parallel systems with more than 32 CPU’s. So, there are real limitations that exist in the application software packages that are currently available in Computational Chemistry.
SUMMARY AND CONCLUSIONS
Dr. Jerry Leszczynski’s presentation focused on one very important parallel computing application in the field of Chemistry, i.e., Computational Chemistry. Computational Chemistry involves the following: (1)Molecular Mechanics (Force Fields), (2) Quantum Mechanics, (3)Semi-empirical Methods and (4)Ad initio Methods.
After describing the research process in Computational Chemistry, Dr. Leszczynski described in depth his research into several Molecular Structure comparisons and several Molecular Structure Interactions that were completed on parallel computing systems. Dr. Leszczynski’s presentation showed both the advancements as well as some of the lack of advancement in parallel computing in Chemistry.