Related papers: Combining extrapolation with ghost interaction cor…
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…
Static correlation error(SCE) inevitably emerges when a dissociation of a covalent bond is described with a conventional denstiy-functional theory (DFT) for electrons. SCE gives rise to a serious overshoot in the potential energy at the…
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article explains what TDDFT is, and how it differs from…
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…
This paper describes applications of extrapolation for the computation of coefficients in an expansion of infrared divergent integrals. An extrapolation procedure is performed with respect to a parameter introduced by dimensional…
The self-energy corrections to the hyperfine splitting is evaluated for higher excited states in hydrogenlike ions, using an expansion in the binding parameter Zalpha, where Z is the nuclear charge number, and alpha is the fine-structure…
Often, exotic phases appear in the phase diagrams between conventional phases. Their elementary excitations are of particular interest. Here, we consider the example of the ionic Hubbard model in one dimension. This model is a band…
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…
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…
Gell-Mann-Low functions can be calculated by means of perturbation theory and expressed as truncated series in powers of asymptotically small coupling parameters. However, it is necessary to know there behavior at finite values of the…
Let $F$ be a compact set of a Banach space $\mathcal{X}$. This paper analyses the "Generalized Empirical Interpolation Method" (GEIM) which, given a function $f\in F$, builds an interpolant $\mathcal{J}_n[f]$ in an $n$-dimensional subspace…
The fact that the ground-state first-order density matrix for Bosons in a parabolic potential with interparticle harmonic interactions is known in exact form is here exploited to study collective excitations in the weak-coupling regime.…
Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise…
We present improved fits to our treatment of suppression of dielectronic recombination at intermediate densities. At low densities, most recombined excited states eventually decay to the ground state, and therefore the total dielectronic…
We develop a low energy effective field theory of a mixture of two species of pseudospin-1/2 atoms with interspecies spin-exchange, in addition to density-density interaction. This approach is beyond the single orbital-mode approximation.…
The recently developed semistochastic heat-bath configuration interaction (SHCI) method is a systematically improvable selected configuration interaction plus perturbation theory method capable of giving essentially exact energies for…
The density-functional based symmetry-adapted perturbation theory [SAPT(DFT)] has been applied to the argon, krypton, and benzene dimers. It is shown that--at a small fraction of computational costs--SAPT(DFT) can provide similar accuracies…
We propose a formalism to take account of the correction of the spatial fluctuations to the local self-energy obtained by the dynamical mean-field approximation. For this purpose, the approximate dynamical susceptibility in the framework of…
Recent studies of core-level X-ray photoelectron spectroscopy (XPS) spectra of silicene on ZrB$_2$(0001) were found to be inconsistent with the density of states (DOS) of a planar-like structure that has been proposed as the ground state by…
The energy variance extrapolation method consists in relating the approximate energies in many-body calculations to the corresponding energy variances and inferring eigenvalues by extrapolating to zero variance. The method needs a fast…