6 citations · 10 across the 4 of their papers we have counts for
4 papers
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…
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…
FragPT2: Multi-Fragment Wavefunction Embedding with Perturbative Interactions
Emiel Koridon, Souloke Sen, Lucas Visscher +1
Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems, while accounting for their environment at a lower level…
DMRG-tailored coupled cluster method in the 4c-relativistic domain: General implementation and application to the NUHFI and NUF molecules
Jakub Višňák, Jan Brandejs, Mihály Máté +3
Heavy atom compounds represent a challenge for computational chemistry, due to the need for simultaneous treatment of relativistic and correlation effects. Often such systems exhib…