Related papers: Assessing Excited State Energy Gaps with Time-Depe…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…
In this paper benchmark results are presented on the calculation of vertical electronic excitation energies using a long-range second-order polarisation propagator approximation (SOPPA) description with a short-range density functional…
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…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
Energy levels and transition rates for electric-dipole, electric-quadrupole, electric-octupole, magnetic-dipole, and magnetic-quadrupole transitions among the levels arising from the $n\ \leq$ 5 configurations in B-like Kr XXXII are…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
We use the density functional method to examine the properties of the nonuniform (two-phase) fluid of two-level atoms, a part of which is excited. Basing on the analysis of the equation of state of a gas of two-level atoms, a part of which…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular…
We study the energy spectrum of a system of localized states coupled to a 2D electron gas in strong magnetic field. If the energy levels of localized states are close to the electron energy in the plane, the system exhibits a kind of…
Excitation energies and transition probabilities of the first $2^+$ excitations in even tin and lead isotopes as well as the quadrupole moments of odd neighbors of these isotopes are calculated within the self-consistent Theory of Finite…
We compute energy gaps for spin-polarized fractional quantum Hall states in the lowest Landau level at filling fractions nu=1/3, 2/5,3/7 and 4/9 using exact diagonalization of systems with up to 16 particles and extrapolation to the…
Ca$_{3}$Ru$_{2}$O$_{7}$ is a fascinating material that displays physical properties governed by spin-orbit interactions and structural distortions, showing a wide range of remarkable electronic phenomena. Here, we present a…
We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). This density-functional…
We present a spin-dependent localized Hartree-Fock (SLHF) density-functional approach for the treatment of the inner-shell excited-state calculation of atomic systems. In this approach, the electron spin-orbitals in an electronic…
Motivated by neutral excitations in disordered electronic materials and systems of trapped ultracold particles with long-range interactions, we study energy-level statistics of quasiparticles with the power-law hopping Hamiltonian $\propto…
A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para…
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…