3 papers
physics.comp-ph2026
A new generation of effective core potentials: Selected heavy 5d and 6p elements
Omar Madany, Lubos Mitas
We expand the correlation-consistent effective core potentials (ccECPs) library by developing semi-local pseudopotentials and matching basis sets by heavy-elements from (Hf, O…
cond-mat.mtrl-sci2025
Accurate atomic correlation and total energies for correlation consistent effective core potentials II: Rb-Xe elements
Aqsa Shaikh, Omar Madany, Benjamin Kincaid +1
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). T…
cond-mat.mtrl-sci2025
A new generation of effective core potentials: Selected lanthanides and heavy elements II
Omar Madany, Benjamin Kincaid, Aqsa Shaikh +2
We present a new set of correlation-consistent effective core potentials (ccECPs) for selected heavy , , , and -block elements significant in materials science and chem…