[Colloquium] Seminar Announcement: Exploring the Electronic Structure of Large Chemical Systems with Multiscale Computer Simulations

[Ninfa Mayorga]

Computation Institute Presentation - Data Lunch Seminar (DLS)

Speaker: Olaseni Sode, Postdoctoral Scholar, Chemistry Department, University of Chicago
Host:  Tanu Malik and Kyle Chard
Date:  February 20, 2015
Time: 1:00 PM - 2:00 PM
Location: University of Chicago, Searle 240A, 5735 S. Ellis Ave.

Exploring the Electronic Structure of Large Chemical Systems with Multiscale Computer Simulations

Abstract: 
A linear-scaling electron-correlation method based on a truncated, electrostatically embedded many-body expansion of energies is proposed for molecular clusters and molecular crystals. 
The three-dimensional, proton-disordered phase of ice Ih and the Ice VIII phase are described using MP2 level. A phase transition is predicted for solid CO2 and the Fermi resonance is observed in the condensed phase. Additionally, water-mediated proton transport mechanisms of the [FeFe]-hydrogenase enzyme in different electronic states have been studied using the multistate empirical valence bond (MS-EVB) reactive molecular dynamics method, in order to understand any role a second water channel plays in bringing an additional proton to the enzyme active site.
 
Bio: 
Olaseni Sode received his B.Sc. in Chemistry and his B.A. in French from Morehouse College in 2006. He received his Ph.D. in 2012 from the University of Illinois at Urbana-Champaign, where he helped develop and implement fragmentation methods for modern electronic and vibrational structure theories directly applicable to a class of solids known as molecular crystals. Specifically, he studied the energies, structures and phonon spectra of high-dimensional systems such as solid hydrogen fluoride, solid carbon dioxide and ice Ih. He joined Professor Voth’s group in October 2012.
 
 
Information:  Lunch will be provided


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