相关论文: Ground and excited states of Li$^-$, Be$^-$ throug…
Density functional calculations are performed for twelve $2l2l'$n$l"$ (n$\geq$2) triply excited hollow resonance series of Li, {\em viz.,} 2s$^2$ns $^2$S$^e$, 2s$^2$np $^2$P$^o$, 2s$^2$nd $^2$D$^e$, 2p$^2$ns $^2$D$^e$,$^4$P$^e$, 2s2pns…
We extend ground-state density-functional theory to excited states and provide the theoretical formulation for the widely used $\Delta SCF$ method for calculating excited-state energies and densities. As the electron density alone is…
The total energies and various bound state properties of the excited $2^1S(L = 0)-$states in two-electron helium atoms, including the ${}^{\infty}$He, ${}^4$He and ${}^3$He atoms, are determined to very high numerical accuracy. The…
A Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access…
The \textit{ab initio} approach is used to evaluate the excitation energies of the $2s2p \, ^{2S+1}P_J$ states from the ground state as well as the $2s2p \, ^3P_1 \rightarrow 2s2p \, ^3P_0$ and $2s2p \, ^3P_2 \rightarrow 2s2p \, ^3P_1$…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
Ground and excited states of a confined negative Hydrogen ion has been pursued under Kohn-Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near…
We calculate accurate potential energy curves for a ground-state He$^+$ ion interacting with a He atom in the lowest-energy metastable $^3\!S$ electronic state. We employ the full configuration interaction method, equivalent to exact…
The exact functionals associated with the (singlet) ground and the two singlet excited states of the asymmetric Hubbard dimer at half-filling are calculated using both Levy's constrained search and Lieb's convex formulation. While the…
We present an approach for accurate calculation of exchange energy and total energy for excited states using time independent density functional formalism. This is done by inclusion of gradient correction into the excited state exchange…
Bilodeau and Haugan [1], using Infrared laser photodetachment spectroscopy, measured the binding energies (BEs) of the ground state (4Fe9/2) and the excited state (4Fe7/2) of the Os^- ion to be 1.07780(12) eV and 0.553(3) eV, respectively.…
The modified local spin density functional and the related local potential for excited states is tested by employing the ionization potential theorem. The functional is constructed by splitting $k$-space. Since its functional derivative…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
In this sequel to our work on triply excited hollow resonances in three-electron atomic systems, a density functional theory (DFT)-based formalism is employed to investigate similar resonances in Li-isoelectronic series (Z=4--10). A…
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…
Aims: To calculate transition rates from ground and excited states in neutral oxygen atoms due to electron collisions for non-LTE modelling of oxygen in late-type stellar atmospheres, thus enabling reliable interpretation of oxygen lines in…
Analytic potentials are built for all four $^{2S+1}\Pi_{u/g}$ states of Li$_{2}$ dissociating to Li$(2S)$ + Li$(3P)$: $3b(3^{3}\Pi_{u})$, $3B(3^{1}\Pi_{u})$, $3C(3^{1}\Pi_{g}),$ and $3d(3^{3}\Pi_{g})$. These potentials include the effect of…