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A configuration interaction model to investigate many-electron systems in cavities
(2001)
A configuration interaction (CI) model to treat confined many-electron systems is presented. Our model proposes a spatially confined linear combination of configuration interaction (LCCI) functions, built from basis functions ...
Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
(American Chemical Society, 2011-07)
This article provides a detailed study of the structure and bonding in closo-borane cluster compounds X2B3H3 (X = BH-, P, SiH, CH, N), with particular emphasis on the description of the electron distribution using the ...
Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge localization in semiconductors
(American Physical Society, 2018)
Hybrid functionals, which mix a fraction of Hartree-Fock exchange with local or semilocal exchange, have become increasingly popular in quantum chemistry and computational materials science. Here, we assess the accuracy ...
Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
(American Chemical Society, 2007-12)
This work carries out the study of the Laplacian field function of the electron density L(r) = -∇2ρ(r) splitted in two contributions ρ(r) = ρ(p)(r) + ρ(u)(r), which correspond to the effectively paired and effectively ...
Effects of electron-hole excitations in ion-surface collisions
(Pergamon-elsevier Science LtdOxfordInglaterra, 2003)