Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session N60: Quantum Many-Body Systems and Methods I
11:30 AM–2:18 PM,
Wednesday, March 6, 2024
Room: 207AB
Sponsoring
Unit:
DCOMP
Chair: Chong Sun, Rice University
Abstract: N60.00009 : Selected configuration interaction at the exascale within an integral driven framework*
1:06 PM–1:18 PM
Presenter:
Luis Rangel DaCosta
(University of California, Berkeley)
Authors:
Luis Rangel DaCosta
(University of California, Berkeley)
Sean Reiter
(Virginia Tech)
kevin gasperich
(Argonne National Laboratory)
Thomas Applencourt
(Argonne National Laboratory)
Brice Videau
(Argonne National Laboratory)
Swann Perarnau
(Argonne National Laboratory)
Anouar Benali
(Argonne National Laboratory)
Selected Configuration Interaction (sCI) is a multireference many-body method for accurate calculations of properties of ground- and excited-state wavefunctions, achieved by expanding the system's wavefunction within the space of its Slater determinants. While sCI's strength lies in its ability to converge to the full CI limit through iterative refinement to the reference wavefunction, it inherently faces computational challenges, stemming from large active spaces and the sheer volume of required electron repulsion integrals for systems with many active orbitals.
In this presentation, we will discuss ARCHES, our recent implementation of a modern sCI framework suitable for exascale calculations and next generation quantum chemistry and materials science calculations. Our framework is built to flexibly handle both distributed parallelization and computational offloading with GPUs, relying upon an integral-driven approach in which the electron repulsion integrals are distributed across workers. We will discuss our approach for optimizing performance in modern HPC settings across several benchmark studies and showcase capabilities of ARCHES such as the calculation of spectral densities within a Green's function approach.
*LRD was supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Department of Energy Computational Science Graduate Fellowship under Award Number DE-SC0021110. AB, SP, TA, BV and KG were supported by the Office of Science, U.S. Department of Energy, under contract DE-AC02-06CH11357.
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