相关论文: Localization, disorder and boson peak in an amorph…

Density functional theory constitutes the workhorse of modern electronic structure calculations due to its favourable computational cost despite the fact that it usually fails to describe strongly correlated systems. A particularly…

Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…

Taking into account that a proper description of disordered systems should focus on distribution functions, the authors develop a powerful numerical scheme for the determination of the probability distribution of the local density of states…

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…

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…

We present a self-consistent theory of Anderson localization that yields a simple algorithm to obtain \emph{typical local density of states} as an order parameter, thereby reproducing the essential features of a phase-diagram of…

We investigate the behavior of ultracold bosons in optical lattices with a disorder potential generated via a secondary species frozen in random configurations. The statistics of disorder is associated with the physical state in which the…

We present a method that allows us to find asymptotic form of various characteristics of disordered systems in the strong localization regime, i.e., when either the random potential is big enough or the energy is close enough to the…

Coarse-grained spin density functional theory (SDFT) is a version of SDFT which works with number/spin densities specified to a limited resolution --- averages over cells of a regular spatial partition --- and external potentials constant…

We establish a rigorous density functional theory (DFT) framework for core-level X-ray absorption spectroscopy (XAS) by formulating a constrained search for core-excited states based on the Gunnarsson-Lundqvist theorem. Within this…

The effects of dynamic localization in a solid-state system -- a quantum dot -- are considered. The theory of weak dynamic localization is developed for non-interacting electrons in a closed quantum dot under arbitrary time-dependent…

Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…

We present a density-functional theory (DFT) approach to the study of the phase diagram of the maximum density droplet (MDD) in two-dimensional quantum dots in a magnetic field. Within the lowest Landau level (LLL) approximation, analytical…

Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the…

We study the onset of localization from excited states of trapped Bose- Einstein Condensates expanding in presence of Gaussian uncorrelated random disorder. In 1D systems, we observe that for a fixed ratio between the disorder strength and…

The boson peak (BP), a low-energy excess in the vibrational density of states over the Debye contribution, is often identified as a characteristic of amorphous solid materials. Despite decades of efforts, its microscopic origin still…

Scattering by slowly fluctuating degrees of freedom can cause a transient localization of the current-carrying electrons in metals, driving the system away from normal metallic behavior. We illustrate and characterize this general…

Models of many-body localization (MBL) exhibit slow numerical drifts towards delocalization with increasing system size, for which no satisfactory theory exists. Numerics indicates that these drifts are driven by the proliferation of…

Typical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham reference system; and benefit from useful minimization…

Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…