3 papers
cond-mat.str-el2025
Benchmarking total energies with Hund's J terms in Hubbard-corrected spin-crossover chemistry
Lórien MacEnulty, João Paulo Almeida de Mendonça, Roberta Poloni +1
The effect of the Hund's J terms in various DFT+U+J corrections to semi-local spin-density functional theory is assessed for a series of four octahedrally coordinated Fe(II) spin-c…
cs.LG2024
Classification Tree-based Active Learning: A Wrapper Approach
Ashna Jose, Emilie Devijver, Massih-Reza Amini +2
Supervised machine learning often requires large training sets to train accurate models, yet obtaining large amounts of labeled data is not always feasible. Hence, it becomes cruci…
cond-mat.other2023
An Artificial Neural Network-based Density Functional Approach for Adiabatic Energy Differences in Transition Metal Complexes
Joao Paulo Almeida de Mendonca, Lorenzo A. Mariano, Emilie Devijver +2
During the past decades, approximate Kohn-Sham density-functional theory schemes garnered many successes in computational chemistry and physics; yet the performance in the predicti…