Related papers: An Algebraic Geometry Method for Calculating DOS f…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
We propose a model intended to qualitatively capture the electron-electron interaction physics of two-dimensional electron gases formed near transition-metal oxide heterojunctions containing $t_{2g}$ electrons with a density much smaller…
A new method is presented to determine the gluon density in the proton from jet production in deeply inelastic scattering. By using the technique of Mellin transforms not only for the solution of the scale evolution equation of the parton…
We extract electron transport properties from atomistic simulations of a two-component plasma, by mapping the long-wavelength behaviour to a two-fluid model. The mapping procedure is performed via Markov Chain Monte Carlo sampling over…
Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…
We present an accurate ab initio tight-binding model, capable of describing the dynamics of Dirac points in tunable honeycomb optical lattices following a recent experimental realization [L. Tarruell et al., Nature 483, 302 (2012)]. Our…
The Density of electronic States (DoS) of a two--dimensional square lattice with substitutional impurities is calculated in the presence of short--range electron--electron interactions. In the middle of the energy band, the Bragg…
Homogeneous electron and nuclear gases are transformed to a localized trial density in absolute coordinates of the multi-component hamiltonian to determine the stability of forming bound states. Regions of stability were found both at the…
We present calculations of the hyperfine coupling constants for all the heteronuclear alkali-metal diatomic molecules at the equilibrium geometry of the electronic ground state. These constants are important in developing methods to control…
Among lattice configurations of densely packed hard ellipses, Monte Carlo simulations are used to identify the so-called parallel and diagonal lattices as the two favourable states. The free energies of these two states are computed for…
On the basis of the quasiclassical theory of superconductivity, we obtain a formula for the local density of states (LDOS) around a vortex core of superconductors with anisotropic pair-potential and Fermi surface in arbitrary directions of…
We discuss how to construct tight-binding models for ultra cold atoms in honeycomb potentials, by means of the maximally localized Wannier functions (MLWFs) for composite bands introduced by Marzari and Vanderbilt [1]. In particular, we…
We present low-dimensional functionalization and characterization of electron density of states (DOS) using highly correlated/precisely guided proton beam trajectories and a silicon nanocrystal as a target, representing at a same time a…
We determine the density-dependent electron mass, m*, in two-dimensional (2D) electron systems of GaAs/AlGaAs heterostructures by performing detailed low-temperature Shubnikov deHaas measurements. Using very high quality transistors with…
Methods for reconstructing the spectral density of a vibrational environment from experimental data can yield key insights into the impact of the environment on molecular function. Although such experimental methods exist, they generally…
Using the atomistic tight-binding method in combination with symmetry analysis and extended effective mass theory we derive a phenomenological model for the fine structure of the ground electron and hole states in $[111]$-grown PbX, X=S,Se…
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…
The knowledge of a series expansion of the equation of state provides a deep insight into the physical nature of a quantum system. Starting from a generic ``perturbative'' equation of state of a homogeneous ultracold gas we make predictions…
Recent progress in the formulation of a fully dynamical local approximation to time-dependent Density Functional Theory appeals to the longitudinal and transverse components of the exchange and correlation kernel in the linear…