相关论文: AMMCR: Ab-initio model for mobility and conductivi…

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…

The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…

The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…

First-principles calculations of thermal transport in homogeneous materials have reached remarkable predicting power. Modeling deterministically phonon transport in nanostructures, however, poses novel challenges; notably, it entails…

Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…

Monte Carlo statistical ray-tracing methods are commonly employed to simulate carrier transport in nanostructured materials. In the case of a large degree of nanostructuring and under linear response (small driving fields), these…

We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…

Calculating an exact self energy for ab initio transport calculations relevant to ``Molecular Electronics'' can be troublesome. Errors or insufficient approximations made at this step are often the reason why many molecular transport…

We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be…

This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…

Compared to real-valued signals, complex-valued signals provide a unique and intuitive representation of the phase of real physical systems and processes, which holds fundamental significance and is widely applied across many fields of…

The static resistivity of dense Al and Au plsmas are calculated where all the needed inputs are obtained from density functional theory (DFT). This is used as input for a study of the dynamic conductivity. These calculations involve a…

Density functionals with asymptotic corrections to the long-range potential provide entry-level methods for calculations on molecules that can sustain charge transfer, but similar applications in Materials Science are rare. We describe an…

The calculation of transport profiles from experimental measurements belongs in the category of inverse problems which are known to come with issues of ill-conditioning or singularity. A reformulation of the calculation, the matricial…

We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…

Recent studies of a flaring loop oscillation event on 2013 December 28 observed by the Atmospheric Imaging Assembly (AIA) of the Solar Dynamics Observatory (SDO) have revealed the suppression of thermal conduction and significant…

A quantum Monte Carlo simulation of a system of hard rods in one dimension is presented and discussed. The calculation is exact since the analytical form of the wavefunction is known, and is in excellent agreement with predictions obtained…

The understanding and calculation of spin transport are essential elements for the development of spintronics devices. Here, we propose a simple method to calculate analytically the spin accumulations, spin currents and magnetoresistances…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

A code for calculating the semi-classical thermoelectric and electronic transport properties is described. It uses the Landauer transport theory, which is equivalent to the Boltzmann theory, by introducing a central quantity-the…