Related papers: Localization, disorder and boson peak in an amorph…
Using the vanishing of the typical polaron tunneling rate as an indicator of the breakdown of itinerancy, we study the localization of polaron states in a generic model for a disordered polaronic material. We find that extremely small…
We study electronic structures of two-dimensional quantum dots in high magnetic fields using the density-functional theory (DFT) and the exact diagonalization (ED). With increasing magnetic field, beyond the formation of the totally…
A recent paper compares density functional theory results for atomization energies and dipole moments using a multi-wavelet based method with traditional Gaussian basis set results, and concludes that Gaussian basis sets are problematic for…
We investigate the 1D Anderson-Hubbard model at half filling with box-disorder. The ground state phase diagram is obtained by means of real-space dynamical mean-field theory (R-DMFT) and the density matrix renormalization group (DMRG). We…
The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
The Hohenberg-Kohn theorem of the density functional theory is extended by modifying the Levy constrained-search formulation. The new theorem allows us to choose arbitrary physical quantities as the basic variables which determine the…
Through an exact method we numerically solve the time evolution of the density profile for an initially localized state in the one-dimensional bosons with repulsive short-range interactions. We show that a localized state with a density…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Recently, a metal-insulator transition (MIT) was found in the anisotropic Anderson model of localization by transfer-matrix methods (TMM). This MIT has been also investigated by multifractal analysis (MFA) and the same critical disorders…
The Boson peak is a universal phenomenon in amorphous solids. It can be observed as an anomalous contribution to the low-temperature heat capacity over the Debye model. Amorphous phase-change materials (PCMs) such as Ge-Sb-Te are a family…
Glasses have a large excess of low-frequency vibrational modes in comparison with continuous elastic body, the so-called Boson Peak, which appears to correlate with several crucial properties of glasses, such as transport or fragility. I…
The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…
We examine the nanoscale behavior of an equilibrium three-phase contact line in the presence of long-ranged intermolecular forces by employing a statistical mechanics of fluids approach, namely density functional theory (DFT) together with…
In this work, we use density functional theory (DFT) to investigate the structural and electronic properties of B$_7$Y$_2$ clusters -- boron frameworks doped with two yttrium atoms. Our results show that the most stable configuration adopts…
While the problem of estimating a probability density function (pdf) from its observations is classical, the estimation under additional shape constraints is both important and challenging. We introduce an efficient, geometric approach for…
We consider a semiclassical formulation for the density of states (DOS) of disordered systems in any dimension. We show that this formulation becomes very accurate when the correlation length of the disorder potential is large. The disorder…
We demonstrate that many-body localization of two-dimensional weakly interacting bosons in disorder remains stable in the thermodynamic limit at sufficiently low temperatures. Highly energetic particles destroy the localized state only…
The localization of vibrational energy, induced by the modulational instability of the Brillouin-zone-boundary mode in a chain of classical anharmonic oscillators with finite initial energy density, is studied within a continuum theory. We…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…