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The molecular Kohn–Sham exchange‐correlation potential vxc and the energy density exc have been constructed from ab initio first‐ and second‐order density matrices for the series XH (X=Li, B, F). The way various effects of electronic structure and electron correlation manifest themselves in the shape of vxc and exc has been analyzed by their decomposition into various components; the potential of the exchange‐correlation hole, the kinetic component and (in the case of vxc) the ‘‘response’’ component. The kinetic energy of noninteracting particles Ts, the kinetic part of the exchange‐correlation energy Tc, and the energy of the highest occupied molecular orbital eN have been obtained with reasonable accuracy and the effect of bond formation on these functionals has been studied.

the journal of chemical physics

Molecular exchange-correlation Kohn–Sham potential and energy density from <i>ab</i> <i>initio</i> first- and second-order density matrices: Examples for XH (X=Li, B, F)

Molecular exchange-correlation Kohn–Sham potential and energy density from ab initio first- and second-order density matrices: Examples for XH (X=Li, B, F)