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Nano Composites

Novel Tools in Computational Chemistry Coding workshop (NTC3)

Sat, Apr 11, 2015 - 8:15am to 6:30pm
Paul Robeson Campus Center

Bergen Room

For more info:
Michele Pavanello

Computer hardware/software development, and computational chemistry codes originate in separate scientific communities, i.e., computer science/electrical engineering on one side, and chemistry/physics on the other side. Nowadays, the birth of novel hardware solutions, such as GPUs and coprocessors (e.g., Xeon Phi), demands a shift in the common coding paradigms in chemistry. The NTC3 workshop is designed to promote cross-disciplinary interactions between chemistry and computer science and to set the stage for new collaborations.

The specific aim of NTC3 is to bring together chemistry and computer science experts with the goal of bringing both disciplines up-to-speed with the latest developments and main difficulties of both disciplines.

Scientific program

8:15–9:00   - Breakfast & Social -
9:00–9:30 Michele Pavanello
    AM Session: Chair Alisa Krishtal
9:30–10:10 Darrin York
"Quantum Mechanical Force Fields: a New Tool for Molecular Simulations"
10:10–10:50 David Case
"Creating an Amber API for linking to other computational chemistry programs"
10:50–11:10   - Coffee Break -
11:10–11:50 Michela Taufer
(U. Delaware)
"Enabling In-Situ and Scalable Data Analysis of Folding Trajectories on Distributed Memory Systems"
11:50–12:30   - Discussion lead by Chair -
12:20–2:00   - Lunch & Poster Session -
    PM Session: Chair Nabil Adam
2:00–2:40 Garnet Chan
"A New Open Source Quantum Chemistry Package"
2:40–3:20 Manish Parashar
"Exploiting Emerging Computational Platforms for Computational Chemistry"
3:20–3:40   - Coffee Break -
3:40–4:20 Robert DiStasio
"Enabling Large-Scale Hybrid Density Functional Theory Calculations: A Case Study on Liquid Water"
4:20–5:00 Christoph Jacob
(TU Braunschweig)
"Python Scripting for Quantum Chemistry"
5:00–6:00   - Discussion lead by Chair -
6:30   - Dinner for invited speakers -

Organizing Committee

  • Michele Pavanello (Rutgers-Newark, Chemistry), Chair
  • Manish Parashar (Rutgers-New Brunswick, Computer Science)
  • David Case (Rutgers-New Brunswick, Chemistry)
  • Alisa Krishtal (Rutgers-Newark, Chemistry)