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Acceleration without Disruption: DFT Software as a Service
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DOI：10.1021/acs.jctc.4c00940.png)
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Abstract
En 中文
Density functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power and theoretical methods. This paper introduces a novel, cloud-native application, Accelerated DFT, which offers an order of magnitude acceleration in DFT simulations. By integrating state-of-the-art cloud infrastructure and redesigning algorithms for graphic processing units (GPUs), Accelerated DFT achieves high-speed calculations without sacrificing accuracy. It provides a user-friendly and scalable solution for the increasing demands of DFT calculations in scientific communities. The implementation details, examples, and benchmark results illustrate how Accelerated DFT can significantly expedite scientific discovery across various domains.
Keywords:
DENSITY-FUNCTIONAL THEORY
MAIN-GROUP THERMOCHEMISTRY
EXCITATION-ENERGIES
QUANTUM-CHEMISTRY
HIGHLY EFFICIENT
HIGH-PERFORMANCE
INTEGRALS
APPROXIMATION
KINETICS
DESIGN
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