2 papers
physics.chem-ph2026
Towards more accurate natural orbital functional approximations: including 4-index cumulant contributions
Valerii Chuiko, Paul W. Ayers, Eduard Matito
Accurate modeling of bond breaking remains a central challenge for reduced density matrix functional theory (RDMFT). Although some modern functionals can yield reasonably accurate…
quant-ph2026
Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals
Lexin Ding, Eduard Matito, Christian Schilling
Chemical bonding is a nonlocal phenomenon that binds atoms into molecules. Its ubiquitous presence in chemistry, however, stands in stark contrast to its ambiguous definition and t…