相关论文: Systematic Study of Electron Localization in an Am…

Using time-dependent density-functional theory, we investigate the electronic stopping power of self-irradiated silicon through non-adiabatic dynamics simulations. For specific velocities above 0.6 atom units, electronic stopping shows a…

We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…

Understanding electron localization in molecules and materials plays a central role in electronic structure theory, and will increase in importance with the rise of data-driven approaches. The electron localization function (ELF) is widely…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

In this paper, we study several structural models of amorphous silicon, and discuss structural and electronic features common to all. We note spatial correlations between short bonds, and similar correlations between long bonds. Such…

The pseudopotential method is used to derive electron hole structures in a suprathermal plasma having a regularized $\kappa$ probability distribution function background. The regularized character allows the exploration of small $\kappa$…

We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…

Using a plane wave pseudopotential approach to density functional theory we investigate the electron localization length in various oxides. For this purpose, we first set up a theory of the band-by-band decomposition of this quantity, more…

A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…

Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…

We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…

We consider the change in electron localization due to the presence of electron-electron repulsion in the \HA model. Taking into account local Mott-Hubbard physics and static screening of the disorder potential, the system is mapped onto an…

Raman microspectroscopy was used to characterize amorphous silica plastic behavior. Using a correlation between Raman spectrum and density, a map of the local residual indentation-induced densification is obtained. The existence of a…

The structure of amorphous silicon (a-Si) has been studied for decades. The two main theories are based on a continuous random network and on a `paracrystalline' model, respectively -- the latter being defined as showing localized…

We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…

The phenomenon of Anderson localization of waves in elastic systems is studied. We analyze this phenomenon in two different set of systems: disordered linear chains of harmonic oscillators and disordered rods which oscillate with torsional…

SiAlON is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes (LEDs). In this work, the electronic structure of a series of semiordered and disordered SiAlON systems is investigated by means of…

We investigate coherent transport through open lateral quantum dots using recursive Green's function technique, incorporating exchange-correlation effects within local spin-density approximation (LSDA). At low electron densities the current…

The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…

The location of electrons governs phenomena ranging from chemical bonding and electric polarization to the topological classification of band insulators and the emergence of correlated states in quantum matter. While a prescription exists…