2 papers
cond-mat.mtrl-sci2025
Periodic implementation of the random phase approximation with numerical atomic orbitals and dual reciprocal space grids
Edoardo Spadetto, Pier Herman Theodoor Philipsen, Arno Förster +1
The random phase approximation (RPA) has emerged as a prominent first-principles method in material science, particularly to study the adsorption and chemisorption of small molecul…
physics.chem-ph2024
Time-Reversal Symmetry in RDMFT and pCCD with Complex-Valued Orbitals
Mauricio Rodríguez-Mayorga, Pierre-François Loos, Fabien Bruneval +1
Reduced density matrix functional theory (RDMFT) and coupled cluster theory restricted to paired double excitations (pCCD) are emerging as efficient methodologies for accounting fo…