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DE-SC0019410: SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles

Award Status: Active
  • Institution: Georgia Tech Research Corporation, Atlanta, GA
  • DUNS: 097394084
  • PM: Holder, Aaron
  • Most Recent Award Date: 07/23/2020
  • Number of Support Periods: 3
  • PI: Suryanarayana, Phanish
  • Current Budget Period: 09/15/2020 - 09/14/2021
  • Current Project Period: 09/15/2018 - 09/14/2022
  • Supplement Budget Period: N/A
 

Public Abstract


The objective of this research is to develop SPARC-X: a computational framework for performing Kohn-Sham Density Functional Theory (DFT) calculations that scale linearly with the number of atoms in the system, leveraging petascale/exascale parallel computers to study chemical phenomena at unprecedented length and time scales. SPARC-X will exploit a recent breakthrough in electronic structure methodologies: systematically improvable, strictly local, orthonormal, discontinuous real-space bases that efficiently and systematically capture the local chemistry of the system. With further adaptation using new machine-learning techniques and the use of the massively parallel Spectral Quadrature (SQ) electronic structure method, the algorithmic complexity and prefactor associated with DFT calculations involving semilocal as well as hybrid functionals will be dramatically reduced. Using petascale computational resources, SPARC-X will enable quantum mechanical simulations at length and time scales previously accessible only by empirical approaches, e.g., 100,000 atoms for a few picoseconds using semilocal functionals or 1,000 atoms for a few nanoseconds using hybrid functionals. Using future exascale resources, the sizes and times targeted are two orders of magnitude larger. Such a capability has applications in a wide variety of chemical sciences, including reactive interfaces where large length- and/or long time-scales are needed and traditional force fields fail. This is particularly important in the dynamics of catalysis, where bond breaking and formation must be understood in detail. This project will develop, test, and apply the SPARC-X framework to understand the photocatalytic properties of TiO2 systems with and without Au co-catalysts for nitrogen transformations. This integrated development and application strategy will ensure that SPARC-X is a robust, efficient, and scalable software package for quantum simulations on current petascale and future exascale computing resources.


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