相关论文: Radiative capture rates at deep defects from elect…
Recently, effective one-dimensional configuration coordinate diagrams have been utilized to calculate the line shapes of luminescence spectra and non-radiative carrier capture coefficients via point defects. Their calculations necessitate…
We use first-principle Quantum Monte-Carlo (QMC) simulations and numerical exact diagonalization to analyze the low-frequency charge carrier mobility within a simple tight-binding model of molecular organic semiconductors on a…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Electrical current rectification is an interesting electronic feature, popularly known as a diode. Achieving a high rectification ratio in a molecular junction has been a long-standing goal in molecular electronics. The present work…
We compute the Euclidean hadronic tensor from charge density operators and extract elastic and resonance structures by employing exponential fits to the four-point correlator, as well as a Bayesian reconstruction inverse algorithm to obtain…
We present a real-space method for first-principles nano-scale electronic transport calculations. We use the non-equilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also…
High order modulation formats constitute the most prominent way for increasing spectral efficiency in transmission systems. Coherent transceivers that support such higher order formats require heavy digital signal processing (DSP), which…
We present extensive simulation studies on the performance of algorithms for the Compton sequence reconstruction used for the development of a portable spectroscopic instrument (COCAE), with the capability to localize and identify…
The structural and electronic properties of cubic GaN are studied within the local density approximation by the full-potential linear muffin-tin orbitals method. The Ga $3d$ electrons are treated as band states, and no shape approximation…
In this Letter, we present a study of the confinement properties of point-defect resonators in finite-size photonic-bandgap structures composed of aperiodic arrangements of dielectric rods, with special emphasis on their use for the design…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
Hadron structure calculations using lattice Quantum Chromodynamics (QCD) have advanced significantly in recent years. Results for charges, form factors, and lower Mellin moments can be obtained to high precision, generalized parton…
Using the semi-classical Boltzmann theory, we calculate the conductivity as function of the carrier density. As usually, we include the scattering from charged impurities, but conclude that the estimated impurity density is too low in order…
We present measurements of electron and hole trapping in three COSI germanium cross-strip detectors. By characterizing the relative charge collection efficiency (CCE) as a function of interaction depth, we show that intrinsic trapping of…
We consider the effect of various defects and boundary structures on the low energy electronic properties in conducting zigzag and armchair carbon nanotubes. The tight binding model of the conduction bands is mapped exactly onto simple…
Lattice relaxation profoundly reshapes electronic structures in twisted materials. Prevailing treatments, however, typically rely on large-scale density functional theory (DFT), which is computationally costly and mechanistically opaque.…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
We show that defect modes in infinite systems of resonators have corresponding modes in finite systems which converge as the size of the system increases. We study the generalized capacitance matrix as a model for three-dimensional coupled…
We derive the relation between cumulants of a conserved charge measured in a subvolume of a thermal system and the corresponding grand-canonical susceptibilities, taking into account exact global conservation of that charge. The derivation…
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…