DATE: Tuesday, April 28, 2015
TIME: 12:20 PM
PLACE: MONROE HALL ROOM #628
"Structural Optimization of Simple Monoatomic Clusters"
Speaker: Katja Biswas, Sara Lockwood and My-Hanh Truong, Loyola University
Atoms and molecules can combine in different ways to form different structures. Due to the interaction between them each structure will have a particular energy corresponding to different metastable or stable states, which can have distinctly different electro-chemical and optical properties. Hence finding new structures can lead to the development of new materials and is therefore of high interest to industrial research and development. However for complex or large enough systems many such minima exist and finding the ones of lowest energy is a computational challenging and open task.
This talk is going to highlight work in progress of two undergraduate student research projects on optimization of Lennard-Jones cluster. We are going to introduce two algorithms that deal with optimization, namely simulated annealing and differential evolution. Simulated annealing is a computational cooling procedure that uses a stochastic search of the energy landscape and differential evolution is a genetic algorithm that works on the principle of crossing and guided mutation of different versions of the same system. We will be talking about the advantages and pitfalls of the two different methods and compare our results with the global minima as known of today.
Refreshment will be provided.