Classical density functional theory in three dimensions with GPU-accelerated automatic differentiation: Computational performance analysis using the example of adsorption in covalent-organic frameworks
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2024-10-05
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Journal Article
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Abstract
We show how classical density functional theory can greatly benefit from algorithmic advances in machine learning, especially neural networks. By exploiting GPU-accelerated backward automatic differentiation, we overcome the often cumbersome and error-prone implementation of functional derivatives for classical density functional theory computations. This provides an efficient and straightforward solution for computing functional derivatives, opening up a wide range of applications. We show the gain in computational performance by using backward automatic differentiation to compute the functional derivatives on GPUs, and exemplify the use of this easy-to-implement and highly extensible classical density functional theory framework to predict the adsorption isotherms of a methane/ethane mixture described by a Helmholtz energy functional based on the PC-SAFT equation of state in the covalent-organic framework 2,3-DhaTph. Together with this manuscript, we provide the full classical density functional theory code as supplementary material.
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298
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120380
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Elsevier
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Subject
Classical density functional theory; Adsorption; DFT; Covalent organic framework (COF); Metal organic framework (MOF); Automatic differentiation; GPU
Organisational unit
09696 - Bardow, André / Bardow, André