Travel

48 Hours with the Suspenders at Urbana-Champaign: The Midwest Theoretical Chemistry Conference

On May 29th, The Suspenders went on a two-day journey to the 2013 Midwest Theoretical Chemistry Conference (MWTCC) in the University of Illinois at Urbana-Champaign (UIUC) to unveil the latest developments in Partition Density Functional Theory (PDFT) to the regional scientific community. Here is a quick overview of the adventure.

BlueWaters

The author of this chronicle visiting the Blue Waters supercomputer.

Wednesday

2:00 PM

As soon as The Suspenders arrived and registered, they were taken on a Bus Tour to the National Petascale Computing Facility that houses Blue Waters, the sustained petaflops supercomputer hosted by the UIUC. This is one of the resources that the National Center for Supercomputing Applications (NCSA) offers to the Midwest and National scientific community. As Brett Bode, the Advanced Digital Services Division Director at the NCSA told The Suspenders, Blue Waters is the most powerful supercomputer hosted by a university in the world; it occupies the area of an average soccer field, was built using 81 miles of cabling (approximately the distance between West Lafayette, IN and Urbana-Champaign, IL), and sometimes it might need up to 12 megawatt of power to operate, which is about the same that 20,000 desktop computers need.

5:30 PM

Following the Bus Tour, the poster session featured Daniel Jensen and Martín A. Mosquera.

Daniel’s poster presented Partition Time-dependent Density Functional Theory (PTDDFT), a fragment-based extension of Time-dependent Density Functional Theory (TDDFT) that supports parallel calculations and suggests new ways to compute the time-dependent properties of electronic systems. It also included a simple example showing how useful it is and how it leads naturally to efficient parallel calculations of the time-dependent properties of a system.

Martín’s poster was titled Partition Current Density Functional Theory (PCDFT), a development that shows that the total Time-dependent Current of isolated fragments is enough to determine the electromagnetic potential they are subject to, provided that the initial state is known.

7:30 PM

The UIUC organizers had a Students and Post-docs Mixer planned for the night, where Martín and Carlos showed their skills on several funny games, like building the tallest spaghetti tower that could hold a marshmallow on its top, answering a 40-question trivia, or defying gravity by keeping two balloons on the air at the same time.

After the mixer, the outgoing Suspenders went to Legends, a traditional bar near the UIUC campus where they spent some time talking about many things but hard-science.

Thursday

9:30 AM

After breakfast, the invited and contributed talks featured some of the most experienced researchers from the Midwest: Greg Voth, Steve Corcelli, John Herbert, and Arun Yethiraj, who discussed topics ranging from Molecular Dynamics to Electronic Structure methods.

At 11:20 AM the audience was enlightened by our fellow Suspender Jonathan Nafziger, who gave a contributed talk showing that the delocalization and the static correlation errors that undermine the use of Density Functional methods for processes that involve bond breaking can be avoided by using PDFT. He illustrated the use of this new method through calculations on the dissociation of H2+ and H2.

7:30 PM

In the evening at the Banquet Dinner, Mark Ratner gave the Keynote Lecture where he talked about global warming, cutting edge materials for solar energy generation, and some of the late history of alcoholic beverages.

After the lecture, professors So Hirata, Anne McCoy, and Arun Yethiraj presented the best posters and presentations. In one of the most memorable moments of the conference, our fellow suspender Martín A. Mosquera’s Partition Current Density Functional Theory was awarded with an Outstanding Poster mention.

Friday

9:30 AM

The final day of the conference included the invited presentation of Prof. Chris Cramer on solvation models and Director Brett Bode on the technical and scientific aspects of Blue Waters, as an introduction to the tutorial that took place in the afternoon. When the talks were finished, there was a social hour and box lunches. The Suspenders left Urbana-Champaign soon after that, around 2:00 PM, running away from severe weather conditions.

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