Enabling Multireference Calculations on Multimetallic Systems with Graphic Processing Units

Agarawal, Valay; Khurana, Rishu; Liu, Cong; Hermes, Matthew R.; Knight, Christopher; Gagliardi, Laura

doi:10.1021/acs.jctc.5c00648

Title: Enabling Multireference Calculations on Multimetallic Systems with Graphic Processing Units

Journal Article · Thu Jul 17 00:00:00 UTC 2025 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.5c00648 · OSTI ID:2587376

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Univ. of Chicago, IL (United States)
Univ. of Chicago, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States)

Modeling multimetallic systems efficiently enables faster prediction of desirable chemical properties and the design of new materials. This work describes an initial implementation for performing multireference wave function method localized active-space self-consistent field (LASSCF) calculations through the use of multiple graphics processing units (GPUs) to accelerate time-to-solution. Density fitting is leveraged to reduce memory requirements, and we demonstrate the ability to fully utilize multi-GPU compute nodes. Performance improvements of 5–10x in total application runtime were observed in LASSCF calculations for multimetallic catalyst systems up to 1200 AOs and an active space of (22e,40o) using up to four NVIDIA A100 GPUs. Furthermore, written with performance portability in mind, a comparable performance is also observed in early runs on the Aurora exascale system using Intel Max Series GPUs.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-06CH11357; SC0023382

OSTI ID:: 2587376

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 15 Vol. 21; ISSN 1549-9626; ISSN 1549-9618

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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