Related papers: Modelling charge self-trapping in wide-gap dielect…

Time-dependent density functional theory (TDDFT) within the linear response regime provides a solid mathematical framework to capture excitations. The accuracy of the theory, however, largely depends on the approximations for the…

Analytical expressions for the binding energy of electrons and positrons in dielectric clusters, analysed in this work, neglect the elastic effects. Therefore, we present the density-functional theory for neutral liquid clusters that…

Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…

Electron orbits are calculated in solitary two-dimensional axisymmetric electrostatic potential structures, typical of plasma electron holes, in order to establish the conditions for the particles to remain trapped. Analytic calculations of…

Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

Extending density functional theory (DFT) to an {\it ab initio} orbital functional theory (OFT) requires new methodology for nonlocal exchange and correlation potentials. This paper describes such modifications to a standard Dirac-Slater…

Acceptor-bound holes in oxides often localize asymmetrically at one out of several equivalent oxygen ligands. Whereas Hartree-Fock (HF) theory overly favors such symmetry-broken polaronic hole-localization in oxides, standard local density…

Despite its widespread use, density functional theory (DFT) has several notable areas of failure; perhaps the most well-studied of these failures is self-interaction error (SIE). Density corrected DFT (DC-DFT) was proposed as a potential…

We present an extension of the density-functional theory (DFT) formalism for lattice gases to systems with internal degrees of freedom. In order to test approximations commonly used in DFT approaches, we investigate the statics and dynamics…

Excitons are electron-hole pairs appearing below the band gap in insulators and semiconductors. They are vital to photovoltaics, but are hard to obtain with time-dependent density-functional theory (TDDFT), since most standard…

We study laterally trapped dipolar exciton ensembles in coupled GaAs quantum wells at high magnetic fields in the Faraday configuration. In photoluminescence experiments, we identify three magnetic field regimes. At low fields, the exciton…

We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…

In a recent communication, Weber and co-workers presented a surprising study on charge-localization effects in the N,N'-dimethylpiperazine (DMP+) diamine cation to provide a stringent test of density functional theory (DFT) methods. Within…

The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…

We present polaron effective masses and selected polaron band structures of the Holstein molecular crystal model in 1-D as computed by the Global-Local variational method over a wide range of parameters. These results are augmented and…

The interplay between lattice distortions and charge carriers governs the properties of many functional oxides. In alkali-doped LiMgPO4, a significant enhancement in dosimetric response is observed, but its microscopic origin is not…

Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…

Density functional theory (DFT) within the local density approximation (LDA) is used to understand the electronic properties of Na1/3CoO2 and Na1/3CoO2(H2O)4/3, which was recently found to be superconducting1. Comparing the LDA charge…

A microscopic control over the origin and dynamics of localised spin centres in lower dimensional solids turns out to be a key factor for next generation spintronics and quantum technologies. With the help of low temperature electron…