Objectives


This project develops SPARC-X: an open source computational framework for performing Kohn-Sham Density Functional Theory (DFT) calculations that scale linearly with system size, leveraging petascale/exascale parallel computers to study chemical phenomena 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. To do so, 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) method, the algorithmic complexity and prefactor associated with DFT calculations involving semilocal as well as hybrid functionals will be dramatically reduced.

The capability provided by SPARC-X 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 dynamic 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 and enable fully ab initio investigation of key catalytic systems previously beyond reach.

Team

Openings: Ph.D student and postdoc positions available. Send inquiries to Dr. Phanish Suryanarayana

Dr. Phanish Suryanarayana

Principal Investigator
Georgia Institute of Technology

https://www.phanishgroup.com/

Dr. Andrew J. Medford

co-PI
Georgia Institute of Technology

https://www.medford.chbe.gatech.edu

Dr. Edmond Chow

co-PI
Georgia Institute of Technology

https://www.cc.gatech.edu/~echow/

Dr. John Pask

co-PI
Lawrence Livermore National Laboratory

https://pls.llnl.gov/people/staff-bios/physics/pask-j

Dr. Duen Horng (Polo) Chau

Senior Personnel
Georgia Institute of Technology

https://poloclub.github.io/

Dr. Mostafa F. Shojaei

Postdoctoral Researcher
Georgia Institute of Technology

Qimen Xu

PhD student
Georgia Institute of Technology

Ben Comer

PhD student
Georgia Institute of Technology

Hua Huang

PhD student
Georgia Institute of Technology

Xiangyun (Ray) Lei

PhD student
Georgia Institute of Technology

Abhiraj Sharma

PhD student
Georgia Institute of Technology

Publications

MCSH Descriptors

Editors' Suggestion

Design and Analysis of Machine Learning Exchange-Correlation Functionals via Rotationally Invariant Convolutional Descriptors

Kohn-Sham DFT SPARC software

Open Source Software

SPARC: Simulation Package for Ab-initio Real-space Calculations

Kohn-Sham DFT M-SPARC software

Open Source Software

M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations


Prior Publications

Catalysis Paper 2

The Role of Adventitious Carbon in Photo-catalytic Nitrogen Fixation by Titania

DDBP

Discrete discontinuous basis projection method for large-scale electronic structure calculations

Catalysis Paper 1

Analysis of Photocatalytic Nitrogen Fixation on Rutile TiO2(110)

SQDFT

Open Source Software
link

SQDFT: Spectral Quadrature method for large-scale parallel O(N) Kohn–Sham calculations at high temperature

SPARC Paper 2

Open Source Software
link

SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems

SPARC Paper 1

Open Source Software
link

SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters

Download (Coming Soon!)

Download

Latest Stable version (1.0)

Download

Latest Test version (1.1)

Github

Github Page

Sponsors

Computational Chemical Sciences
Program Manager: Dr. Mark Pederson
Award Number: DE-SC0019410