Classical density functional theory in three dimensions with GPU-accelerated automatic differentiation: Computational performance analysis using the example of adsorption in covalent-organic frameworks-Reference-Cited by-同舟云学术

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Classical density functional theory in three dimensions with GPU-accelerated automatic differentiation: Computational performance analysis using the example of adsorption in covalent-organic frameworks

Published:2024-10 Issue: Volume:298 Page:120380
ISSN:0009-2509
Container-title:Chemical Engineering Science
language:en
Short-container-title:Chemical Engineering Science

Author:

Stierle Rolf^ORCID,Bauer Gernot^ORCID,Thiele Nadine^ORCID,Bursik Benjamin^ORCID,Rehner Philipp^ORCID,Gross Joachim^ORCID

Funder

Deutsche Forschungsgemeinschaft

Publisher

Elsevier BV

Reference130 articles.

1. Classical density functional theory reveals structural information of H2 and CH4 fluids adsorbed in MOF-5;Soares;Fluid Phase Equilib.,2023

2. Random surface statistical associating fluid theory: Adsorption of n-alkanes on rough surface;Aslyamov;J. Chem. Phys.,2019

3. Automatic differentiation in machine learning: a survey;Baydin;J. Mach. Learn. Res.,2018

4. A tensorial fundamental measure density functional theory for the description of adsorption in substrates of arbitrary three-dimensional geometry;Bernet;J. Chem. Phys.,2020

Cited by 1 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Classical density functional theory of confined fluids: From getting started to modern applications;Fluid Phase Equilibria;2024-11

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