We review the role of self-consistency in density functional theory (DFT). We apply a recent
analysis to both Kohn–Sham and orbital-free DFT, as well as to partition DFT, which …

We revisit the problem of unphysical charge density delocalization/fractionalization induced
by the self-interaction error of common approximate Kohn–Sham (KS) density functional …

Sensibly modeling (photo) electrocatalytic reactions involving proton and electron transfer
with computational quantum chemistry requires accurate descriptions of protonated …

The theoretical characterization of temporary anions is an especially challenging problem. In
the present study we assess the performance of several electronic structure methods when …

Plots of electronic energy vs electron number, determined using approximate density
functional theory (DFT) and Hartree–Fock theory, are typically piecewise convex and …

Quantum mechanical calculations at various levels of theory indicate that charges (both “+”
and “−”) on organic polymers can be stabilized by radicals on nearby polymer chains. The …

Among other applications, complex absorbing potentials (CAPs) have proven to be useful
tools in the theory of metastable states. They facilitate the conversion of unbound states of a …

The computation of electron attachment energies (electron affinities) was implemented in
connection with an ensemble density functional theory method, the state-interaction state …

Three approximation levels of Koopmans′ theorem are explored and applied: the first
referring to the inner quantum behavior of the orbitalic energies that depart from the genuine …

It is critical to design the solvents or additives to provide high oxidation stability of electrolyte
and good solid-electrolyte interphase (SEI) in lithium secondary batteries. In this work, we …