2 papers
cond-mat.mtrl-sci2026
Pseudopotentials for Orbital-Free DFT: Capturing Nonlocality and Correcting Functional Approximants
Valeria Rios-Vargas, Ezekiel Oyeniyi, Xuecheng Shao +4
Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provi…
cond-mat.mes-hall2025
Excitation energies and UV-Vis absorption spectra from INDO/s+ML
Ezekiel Oyeniyi, Omololu Akin-Ojo
The semi-empirical INDO/s method is popular for studies of excitation energies and absorption of molecules due to its low computational requirement, making it possible to make pred…