Electronic structure simulations in the cloud computing environment

doi:10.1063/5.0226437

Electronic structure simulations in the cloud computing environment

2024-10-21

1

OA

AI

Daniel Mejı́a-Rodrı́guez

N

Niranjan Govind

D

David B. Williams‐Young

Kushantha P. K. Withanage

J

Jesús N. Pedroza‐Montero

DOI：10.1063/5.0226437

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Abstract

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The transformative impact of modern computational paradigms and technologies, such as high-performance computing (HPC), quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable computational chemistry is one beneficiary of this technological progress. The main focus of this paper is on the performance of various quantum chemical formulations, ranging from low-order methods to high-accuracy approaches, implemented in different computational chemistry packages and libraries, such as NWChem, NWChemEx, Scalable Predictive Methods for Excitations and Correlated Phenomena, ExaChem, and Fermi-L & ouml;wdin orbital self-interaction correction on Azure Quantum Elements, Microsoft's cloud services platform for scientific discovery. We pay particular attention to the intricate workflows for performing complex chemistry simulations, associated data curation, and mechanisms for accuracy assessment, which is demonstrated with the Arrows automated workflow for high throughput simulations. Finally, we provide a perspective on the role of cloud computing in supporting the mission of leadership computational facilities.

Keywords:

COUPLED-CLUSTER METHOD

PROJECTOR AUGMENTED-WAVE

PARRINELLO MOLECULAR-DYNAMICS

SELF-INTERACTION CORRECTION

DENSITY-FUNCTIONAL THEORY

LIGHT-MATTER INTERACTIONS

GAUSSIAN-BASIS SETS

FREE-BASE PORPHIN

FULL CCSDT MODEL

X-RAY-SPECTRA

Electronic structure simulations in the cloud computing environment

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