Ames Laboratory associate scientist Federico Zahariev has been awarded 40 million computational hours by the National Energy Research Scientific computing Center, a DOE Office of Science User Facility located at Lawrence Berkeley National Laboratory, Berkeley, Calif.
Zahariev’s DOE Mission Science award is for a project entitled: "Benchmarking fragment-level methods for the Effective Fragment Molecular Orbital Method (EFMO)." The award runs from Jan. 8, 2019 to Jan. 13, 2020.
The NERSC computer time award is related to an already existing Exascale Computing Project (ECP), "Enabling GAMESS for Exascale Computing in Chemistry & Materials," which is funded by the Department of Energy and led by Principal Investigator Ames Laboratory scientist Mark S. Gordon and co-led by Zahariev and others.
The original ECP project is focused on making the General Atomic and Molecular Electronic Structure System (GAMESS) computer program work on the emerging powerful exascale computer clusters as well as on applying GAMESS to an important problem of interest for the Department of Energy: heterogeneous catalysis in mesoporous nanoparticles (MSN) in order to realistically connect with experiments, some of which are conducted here, at Ames Lab.
“The 40 million NERSC computer hours will allow me to test and benchmark a new computational method, called QMC-EFMO, which I have been developing, together with Mark Gordon, for the original ECP project,” Zahariev said. “The QMC-EFMO method is a hybridization of two already existing methods, the Effective Fragment Molecular Method (EFMO), which is already implemented in GAMESS, and the Quantum Monte Carlo (QMC) method, which is enabled through the use of the QMCPACK computer program.”
“The EFMO fragmentation method subdivides a very large molecular system into fragments,” Zahariev continued. "Each individual fragment (monomer), as well as pairs of fragments (dimers), are computed by the very high quality QMC method. Finally, the computed fragments are ‘glued’ together, according to certain rules prescribed by the EFMO method, so that the properties of the original large molecular system are properly recovered."
Zahariev expects the QMC-EFMO hybrid method to make possible the essentially exact quantum-mechanical computational modeling of relatively large atomistic representations of MSN, initially consisting of about 1,000 atoms to 10,000 atoms, in a few years.
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