Schedule (Updated May 9, 2012)
LOCATION: 231 South 34th Street
Philadelphia, PA 19104
Chemistry Department, the University of Pennsylvania
Google Map link here: http://g.co/maps/3hmgu
Friday, August 17, 2012.
5:00 p.m. Welcome and Introduction to Q-Chem Development
- Peter Gill, Australian National University, President Q-Chem
- Introductions of developers (it's becoming a big group!)
- Outline of the next two days and goals for the meeting
5:30 Company Status (Jing Kong, CEO and Chief-Scientist)
- New version intro
- New features and research highlights
- Assessment of where Q-Chem stands as a business (sales, staff people,
plan for next few years, etc)
6-6:30 dinner (ordered in buffet style)
6:30-8:00 p.m. Open Discussion Session I: *Current* problems and
exploring solutions
Moderating panel: Anna Krylov (University of Southern California)
John Herbert (Ohio State University)
Themes include (but not exclusively):
- Code management (check-in procedures, maintenance, new compilation, etc.)
- Status of major improvements (integral routines, ccman, IQmol)
- Parallelization
- New features needed (including how to balance features with size control)
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Saturday, August 18, 2012.
Morning session: Code innards and Management
Session Chair: Joe Subotnik (University of Pennsylvania)
9:00 -9:30 Zhengting Gan (Q-Chem): Quality Management in Q-Chem: Current State and Future Directions
9:30 - 9:45 Discussion
9:45 -10:15 Evgeny Epifanovsky (Q-Chem and Berkeley) Writing code for Q-Chem: Guide to Building Process and Infrastructure
10:15 - 10: 30 Discussion
10:30 -11:00 Yihan Shao (Q-Chem) : Two-electron integrals in Q-Chem
11:00 - 11: 15 Discussion
11:15 - 11:45 Andrew Gilbert, (Australian National University) : Visualizing Q-Chem results using IQmol
11:45 - 12:00 Discussion
12:00 - 1:45 lunch break
Afternoon session: Applications of Q-Chem to Challenging Problems
Session Chair: Young Min Rhee
2-2:30 Ryan Steele (University of Utah) Beyond critical points: Sampling and dynamics in Q-Chem:
2:30 - 2:45 discussion
2:45-3:15 Yousung Jung (Korea Advanced Institute of Science and Technology): Predictive Chemistry and Materials Science by Density Functional Theory: Accelerating New Discovery
3:15 - 3:30 discussion
3 :30-4:00 Daniel Lambrecht (University of Pittsburgh) : Excited State Dynamics and Multi-Scale Modeling
4:00 - 4:15 discussion
4:15-4:45 Andreas Dreuw (Heidelberg University): ADC: A Versatile Method for Excited State Calculations
4:45 - 5:00 discussion
5:00 - 6:45 Dinner
6:45-8:00 Open Discussion Session II
Moderating panel: Martin Head-Gordon (University of California, Berkeley) and Peter Gill
Possible Themes:
- Identifying/predicting future development issues
- Planning for Q-chem's future growth with a much larger group of developers
- Policy for Dealing with Funding Agencies
8:00-8:15 Closing Remarks (Martin Head-Gordon)