205 citations · 591 across the 16 of their papers we have counts for
17 papers
Numerical integration of intracule pair densities with optimized multicenter grids
Markel Ylla, Jesus M. Ugalde, Eduard Matito +1
Intracule pair densities provide insight into electron correlation, but their routine analysis in extended systems is limited by the cost of numerical integration and the restricti…
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…
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…
Range separation of the Coulomb hole
Mireia Via-Nadal, Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba +1
A range-separation of the Coulomb hole into two components, one of them being predominant at long interelectronic separations (hcI ) and the other at short distances (hcII ), is ex…
Partition of Optical Properties Into Orbital Contributions
Sebastian P. Sitkiewicz, Mauricio Rodriguez-Mayorga, Josep M. Luis +1
Nonlinear optical properties (NLOPs) play a major role in photonics, electro-optics and optoelectronics, and other fields of modern optics. The design of new NLO molecules and mate…
Singling Out Dynamic and Nondynamic Correlation
Mireia Via-Nadal, Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba +1
The correlation part of the pair density is separated into two components, one of them being predominant at short electronic ranges and the other at long ranges. The analysis of th…