2 papers
cond-mat.mtrl-sci2024
The Role of Electron Correlation Beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon Relaxation
Soumi Haldar, Lorenzo A. Mariano, Alessandro Lunghi +1
Single-molecule magnets (SMMs) are promising candidates for molecular-scale data storage and processing due to their strong magnetic anisotropy and long spin relaxation times. Howe…
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…