3 papers
cond-mat.mtrl-sci2025
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
physics.chem-ph2024
Time-Reversal Symmetry in RDMFT and pCCD with Complex-Valued Orbitals
Mauricio RodrÃguez-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…
physics.chem-ph2024
From many-body ab initio to effective excitonic models: a versatile mapping approach including environmental embedding effects
Mauricio RodrÃguez-Mayorga, Xavier Blase, Ivan Duchemin +1
We present an original multi-state projective diabatization scheme based on the Green's function formalism that allows the systematic mapping of many-body ab initio calculations on…