Related papers: AMMCR: Ab-initio model for mobility and conductivi…
Understanding transport phenomena in quantum spin systems has long intrigued physicists due to their potential applications in spintronic devices and spin qubits. Here, using a superconducting-qubit-based transmon device, we show that…
Multiple trapping and release (MTR) is a typical transport mechanism of electron carriers in amorphous and other disordered semiconductors where localized states are significant. Quantitative description of MTR, however, has been based on…
Piecewise-linear nonlinear systems appear in many engineering disciplines. Prediction of the dynamic behavior of such systems is of great importance from practical and theoretical viewpoint. In this paper, a data-driven model order…
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…
Real-world physical systems, like composite materials and porous media, exhibit complex heterogeneities and multiscale nature, posing significant computational challenges. Computational homogenization is useful for predicting macroscopic…
Extracting reliable information on certain physical properties of materials, like thermal behavior, such as thermal transport, which can be very computationally demanding. Aiming to overcome such difficulties in the particular case of…
Ternary pnictides semiconductors with II-IV-V2 stoichiometry hold potential as cost effective thermoelectric materials with suitable electronic transport properties, but their lattice thermal conductivities ($\kappa$) are typically too…
Using ab-initio density functional theory for superconductors (SCDFT), we systematically study the quaternary borocarbides $RM_2$B$_2$C. Treating the retarded (frequency-dependent) interaction $W(\omega)$ within the random-phase…
The conductivity in quasi two-dimensional systems is calculated using the quantum kinetic equation. Linearizing the Lenard-Balescu collision integral with the extension to include external field dependences allows one to calculate the…
The operation of a novel nonvolatile memory device based on a conductive ferroelectric/non-ferroelectric thin film multilayer stack is simulated numerically. The simulation involves the self-consistent steady state solution of Poisson's…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
We study a tight binding model including both on site disorder and coupling of the electrons to randomly oriented magnetic moments. The transport properties are calculated via the Kubo-Greenwood scheme, using the exact eigenstates of the…
We describe an approach based on non-equilibrium molecular dynamics (NEMD) simulations to calculate the ionic mobility of solid ion conductors such as solid electrolytes from first-principles. The calculations are carried out in finite…
We present a method to calculate the optical conductivity of semi-Dirac and pseudospin models based on the evaluation of quasiparticle velocity correlators which also describe the phenomenon of zitterbewegung. Applying this method to the…
We introduce a theoretical framework for computing transport coefficients for complex materials. As a first example, we resolve long-standing inconsistencies between experiment and theory pertaining to the conductivity and Hall mobility for…
First principle theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, specially for heavy elements and/or…
Real-time time-dependent density functional theory (TDDFT) is presently the most accurate available method for computing electronic stopping powers from first principles. However, obtaining application-relevant results often involves either…
We study heat transport in semiconductor nanostructures by solving the Boltzmann Transport Equation (BTE) by means of the Discrete Ordinate Method (DOM). Relaxation time and phase and group velocitiy spectral dependencies are taken into…
We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…
We present a novel reduced-order fluid simulation technique leveraging Dynamic Mode Decomposition (DMD) to achieve fast, memory-efficient, and user-controllable subspace simulation. We demonstrate that our approach combines the strengths of…