相关论文: Predicting Density of States via Multi-modal Trans…

We present a comparative study of numerical methods for computingelectronic densities of states (DOS) in periodic systems. We provide a detailed analysis of the domain of validity of the Brillouincomplex deformation (BCD), a…

To identify an analytical relation between the properties of polymers and their's monomer a Metal-Molecule-Metal (MMM) junction has been presented as an interesting and widely used object of research in which the molecule is a polymer which…

We present a simple derivation of the density of states (DOS) in confined nanomaterials. While previous studies often apply a heuristic $L^{3-d}$ confinement factor to bulk DOS expressions, we show that this factor arises naturally from a…

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…

We study the tunneling density of states (DOS) in an interacting disordered three-dimensional metal and calculate its energy dependence in the quasiballistic regime, for the deviation from the Fermi energy, $E-E_F$, exceeding the elastic…

We consider the problem of electron transport along a one-dimensional disordered multiple-scattering conductor, and study the electron density for all the electronic levels. A model is proposed for the reduced density matrix of the system…

We present an efficient Monte Carlo algorithm for determining the density of states which is based on the statistics of transition probabilities between states. By measuring the infinite temperature transition probabilities--that is, the…

Normal-incidence transmission and dispersion properties of optical multilayers and one-dimensional stepwise potential barriers in the non-tunneling regime are analytically investigated. The optical paths of every constituent layer in a…

We develop a broadly applicable transport-based technique, GAte Modulated activation Energy Spectroscopy (GAMEaS), for determining the density of states (DOS) in the energy gap. GAMEaS is applied to field effect transistors made from…

Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…

The photon density of states (pDOS) governs fundamental light matter interactions and is a critical parameter for designing next generation light driven technologies such as photocatalysis and solar energy harvesting. Achieving a target…

We obtain the local density of states (LDOS) for any nanoplasmonic system in the frequency range dominated by a localized surface plasmon. By including the Ohmic losses in a consistent way, we show that the plasmon LDOS is proportional to…

It is shown that the algorithm introduced in [1] and conceived to deal with continuous degrees of freedom models is well suited to compute the density of states in models with a discrete energy spectrum too. The q=10 D=2 Potts model is…

The motion of an electron in an image field and a blocking electric field is considered in semiclassical approximation. An exact analytical expression is found for the density of the energy spectrum of states. The dependence of spectral…

Predicting crystal structures from chemical compositions is a fundamental challenge in materials discovery, complicated by complex 3D geometries that distinguish it from fields like protein folding. Here, we present Diffusion-based Crystal…

The single-particle spectral function measures the density of electronic states (DOS) in a material as a function of both momentum and energy, providing central insights into phenomena such as superconductivity and Mott insulators. While…

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…

The low density nuclear matter equation of state is strongly constrained by nuclear properties, however, for constraining the high density equation of state it is necessary to resort to indirect information obtained from the observation of…

The structural, electronic, optical and thermodynamic properties of Mo2Ga2C are investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized crystal structure is obtained and the…

Vibrational density of states (VDOS) in a supercooled polydisperse liquid is computed by diagonalizing the Hessian matrix evaluated at the potential energy minima for systems with different values of polydispersity. An increase of…