Ultra-high accuracy simulations for large molecular systems: Exploring the Cutting Edge Limits of NWChem
EMSL Project ID
33593
Abstract
The main goal of the proposed proposal is to test and apply a new generation of highlyscalable electronic structure methods to cutting
edge problems that can be viewed as an excellent target for peta-scale applications and as such pave
the way towards applications
characterized by unprecedented level of complexity and accuracy.
We expect that few scientific domains directly related to the EMSL mission
can be significantly advanced. This includes: spectroscopy of fluorescent species, geochemistry simulations,
solar energy conversion in molecular systems,
and many scientific
themes on the cross-road between theory and computational sciences
Project Details
Start Date
2009-02-15
End Date
2010-02-21
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Bylaska EJ, KA Glass, DJ Baxter, SB Baden, and JH Weare. 2010. "Hard scaling challenges for ab initio molecular dynamics capabilities in NWChem: Using 100,000 CPUs per second." Journal of Physics: Conference Series 180(1):, doi:10.1088/1742-6596/180/1/012028.
Glaesemann KR, and MW Schmidt. 2010. "On the ordering of orbital energies in high-spin ROHF." Journal of Physical Chemistry A 114(33):8772-8777. doi:10.1021/jp101758y
Glaesemann KR, N Govind, S Krishnamoorthy, and K Kowalski. 2010. "EOMCC, MRPT, and TDDFT Studies of Charge Transfer Processes in Mixed-Valence Compounds: Application to the Spiro Molecule ." Journal of Physical Chemistry A 114(33):8764-8771. doi:10.1021/jp101761d
Hammond JR. 2009. "New Frontiers in Quantum Chemistry Using Supercomputers." Presented by Jeff Hammond (Invited Speaker) at CSCS User Day, Argonne, IL on September 11, 2009.
Hammond JR. 2010. "New Frontiers in Quantum Chemistry Using Supercomputers." Presented by Jeff Hammond (Invited Speaker) at Computation Institute, University of Chicago, IL on June 30, 2010.
J. R. Hammond, Karl F. Freed, Sotiris S. Xantheas and K. Kowalski, poster presented at the American Chemical Society National Meeting, Spring 2009.
J. R. Hammond, poster presented at SciDAC 2009.
J. R. Hammond, presentation given at Harvard (Aspuru-Guzik group) May 2009.
J. R. Hammond, thesis defense presentation, May 2009.
K. Kowalski, S. Krishnamoorthy, O. Villa, J. R. Hammond, and N. Govind, J. Chem. Phys. 132, 154103 (2010). "Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer."
Sriram Krishnamoorthy, Sameer Shende, Jeff R. Hammond, Nichols A. Romero and Allen D. Malony, submitted to HiPC 2010. "NWChem Workload Characterization Using the TAU Performance System."