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Electronic structure simulations in the cloud computing environment
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DOI：10.1063/5.0226437.png)
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摘要
En 中文
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.
Keyword:
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
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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引用论文
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