Abstract by Todd Cullen
Valence-Multipole Potential Energy Model
Currently in the field of computational modeling, you can choose from the two fundamentally different architectures to build upon. The first are Quantum Mechanical models which provide accurate results but are processor expensive. The second option are Molecular Mechanics models which are less cpu expensive, but currently have issues with accuracy. Using an already existing open source molecular mechanical based program called LAMMPS, alterations have been made, changing it into a new Valence-multipole model. This method is faster with a high degree of accuracy. A stable version of the code has been made by Dr. Wander and his associates. The code currently is faster and operating with a high degree of accuracy. However, there is still room for improvement. I have been assisting Dr. Wander in exploring new coding methods to implement into the code. Efforts to cut back on the amount of calls to functions are being made. The goal is to get the code running ar about 1/10th of its current sped. To accomplish the, a single atom sand box has been made in which we can measure the time changes when alterations to the code are made.