Related papers: AMMCR: Ab-initio model for mobility and conductivi…
In polar semiconductors and oxides, the long-range nature of the electron-phonon (\textit{e}-ph) interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab initio scheme to compute and…
In this article we propose two novel 3D finite element models, denoted method A and B, for electron and hole Drift-Diffusion (DD) current densities. Method A is based on a primal-mixed formulation of the DD model as a function of the…
In this paper, we propose a new framework named Communication Optimal Transport (CommOT) for computing the rate distortion (RD) function. This work is motivated by observing the fact that the transition law and the relative entropy in…
Computational physics simulation can be a powerful tool to accelerate industry deployment of new scientific technologies. However, it must address the challenge of computationally tractable, moderately accurate prediction at large industry…
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…
Based on structure prediction method, the machine learning method is used instead of the density function theory (DFT) method to predict the material properties, thereby accelerating the material search process. In this paper, we…
We present an ab initio calculation of the DC conductivity of amorphous silicon and hydrogenated amorphous silicon. The Kubo-Greenwood formula is used to obtain the DC conductivity, by thermal averaging over extended dynamical simulation.…
Pairing the accuracy of Kohn-Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic Density Functional Theory (mDFT) achieves a favorable computational scaling with system…
We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted…
Fullerene like cages and naonotubes of carbon and other inorganic materials are currently under intense study due to their possible technological applications. First principle simulations of these materials are computationally challenging…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
The cluster multipole (CMP) expansion for magnetic structures provides a scheme to systematically generate candidate magnetic structures specifically including noncollinear magnetic configurations adapted to the crystal symmetry of a given…
In this paper, we present ab initio computer models of Cu-doped amorphous Ta2O5 , a promising candidate for Conducting Bridge Random Access Memory (CBRAM) memory devices, and study the structural, electronic, charge transport and…
We present a methodology to calculate radiative carrier capture coefficients at deep defects in semiconductors and insulators from first principles. Electronic structure and lattice relaxations are accurately described with hybrid density…
We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…
Kinetic transport equations are notoriously difficult to simulate because of their complex multiscale behaviors and the need to numerically resolve a high dimensional probability density function. Past literature has focused on building…
Liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80% sodium) are studied using density functional calculations combined with molecular dynamics(Car-Parrinello method). The frequency-dependent electric conductivities for…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
A novel, general Green's function technique for elastic spin-dependent transport calculations is presented, which (i) scales linearly with system size and (ii) allows straightforward application to general tight-binding Hamiltonians (spd in…
Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we…