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20202026
most citedA Deep Dive into Machine Learning Density Functional Theory for Materials Science and Chemistry

115 citations · 272 across the 12 of their papers we have counts for

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2 papers · 1 filter

physics.chem-ph2025

Scalable Machine Learning Model for Energy Decomposition Analysis in Aqueous Systems

Hossein Tahmasbi, Michael Beerbaum, Bartosz Brzoza +2

Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals provides detailed insights into intermolecular bonding by decomposing the total molecular bindi…

cond-mat.mtrl-sci2025

Machine Learning Time Propagators for Time-Dependent Density Functional Theory Simulations

Karan Shah, Attila Cangi

Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under external time-dependent perturbations such as laser fields. In this…