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Northeastern Theoretical Chemistry Hackathon

Michele Pavanello

Friday, April 11, 2014 at 8:00 AM - Saturday, April 12, 2014 at 9:00 PM (EDT)

Northeastern Theoretical Chemistry Hackathon

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Generously supported by NCAS, Rutgers University-Newark and SCM.
5 Registrations Ended Free  

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Event Details

Hackathon rules/tips


Why do we need a hackathon?

By sitting in the same room, four Quantum Chemistry research groups will harvest collective energy to overcome the activation energy barrier that often separates individuals from getting stuff done. We hope to code in 36 hours what would otherwise take a few months in a regular work setting.

To group leaders:

  • You can work in small groups or individually.
  • Use the hackathon to tackle that one challenging coding project that you have been postponing for the past year!
  • The hackathon is particularly good for junior grad students, they will interact with veterans and be surrounded by a crowd that doesn't give up easily when facing a coding obstacle.
  • Experienced coders should be available for consultation (also cross-group).

To coders:

  • You can use the hours of the Hackathon as you wish. You can come and go, or you can code the whole time (as most people will).
  • There will be two rooms available: a ‘silent’ room for coding only, and a ‘loud’ room equipped with a blackboard for theory development and scientific discussions.
  • It is strictly forbidden to make other coders feel incompetent by using geeky words, or a presumptuous attitude.
  • Use the social time to describe to other coders the challenges you are facing. Feedback from other coders will help you immensely.
  • It is allowed to eat and drink at the coding table, and listen to music with earphones
  • Please, do not speak to others in the coding room.





8:00 Registration and laptop setup in RUICC B/C

8:30 - 10:30 Breakfast in RUICC Dining Room

9:00 Opening remarks: hackathon rules

9:15 am - 10:00 pm Hackathon in RUICC B/C

12:00 - 2:00 Buffet lunch available in RUICC Dining Room

6:30 Sit down dinner in RUICC Dining Room

7:30 Guest talk

8:30 Social in RUICC Scarlet APR



7:30 - 9:30 Breakfast in RUICC B/C

8:00 - 12:00 Hackathon in RUICC B/C

12:00 - 1:00 Lunch break in RUICC B/C

1:00 - 6:00 Hackathon in RUICC B/C continues

6:00 - 8:00 Pizza dinner provided by SCM in RUICC Dining Room

8:00 Hackathon ends

8:30 Social and departure


 * When done coding for the day, please secure your laptops



Abstracts of Hackathon Topics

Garnet K. L. Chan

The Chan group will be divided into three subgroups. The first group will work on the Block DMRG and MPS toolkit, in particular to build a Python interface and to provide new functionality such as improved initial guesses. The second group will work on unifying the density matrix embedding (DMET) code across different application domains: condensed matter, quantum chemistry, superconductivity. The final group will work on the Basic Tensor Algebra Subprograms (BTAS) project, an effort to build a domain-agnostic tensor and sparse tensor toolkit, focusing on reproducing Numpy functionality at the C++ level. There will be 10 people from the group participating coding primarily in C++ and Python.

Luca Larini

The Larini group will develop a program that computes arrival time distributions (generally obtained experimentally from mass spectrometry) starting from molecular dynamics simulations. Due the computationally intensive nature of the problem, the code will run on GPUs. The programming lan- guage chosen is C and CUDA libraries will be used for the GPU portion of the code. The code will read and write trajectories from the most common simulation packages (AMBER, GROMACS, etc).

Michele Pavanello

The Pavanello group will be divided in two subgroups: The Quantum-Espresso (QE) subgroup will work on new features of our implementation of subsystem DFT, and initiate a brand new implementation of real-time subsystem
TD-DFT in QE. The ADF subgroup will be busy implementing Constrained DFT for variational computation of excited states and charge-localized states in the ADF software. These are all FORTRAN programs. Three undergraduate students will be attending to get started on their (new) coding projects related to: Python scripting for ADF input generation, coding of a Machine Learning module for improved dynamic load balancing, and Python scripting for combining umbrella sampling with EVB-type metadynamics using NAMD and WHAM (Luca Larini collaborator).

Mark E. Tuckerman

The Tuckerman group will work on several topics. An implementation of the Tkatchenko–Scheffler dispersion correction will be added to the DVR-based density functional theory module of the PINY MD package. To enable a more general RESPA scheme in TINKER, a second non-bonded interactions neighbor list will be added. A generalization of the barostat in the CP2K package will enable enhanced sampling via the Crystal AFED, which is a temperature-accelerated MD type of approach. Interfacing PINY MD with PLUMED will enable the use of its free energy framework with both classical and path integral molecular dynamics simulations in PINY MD.

Qin Wu

Qin Wu will test simple ideas, such as fractional electrons, multipole moment constraints, etc. Development will include working on the recently implemented partition DFT in NWChem.




Have questions about Northeastern Theoretical Chemistry Hackathon? Contact Michele Pavanello
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When & Where

Rutgers University Inn and Conference Center
178 Ryders Ln
New Brunswick, NJ 08901

Friday, April 11, 2014 at 8:00 AM - Saturday, April 12, 2014 at 9:00 PM (EDT)

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Michele Pavanello

Chemistry, Rutgers Newark

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