相关论文: AMMCR: Ab-initio model for mobility and conductivi…
Here we show that ordinary band structure codes can be used to understand the mechanisms of coherent spin-injection at interfaces between ferromagnets and semiconductors. This approach allows the screening of different material combinations…
A large number of non-adiabatic dynamical studies have been applied to reveal the nature of carrier transport in organic semiconductors with different approximations. We present here a "nearly exact" graphical process unit (GPU) based…
Electronic susceptibilities are a very popular tool to study electronic and magnetic properties of materials, both in experiment and theory. Unfortunately, the numerical evaluation of even the bare susceptibility, which depends on the…
Modal decomposition techniques, such as Empirical Mode Decomposition (EMD), Variational Mode Decomposition (VMD), and Singular Spectrum Analysis (SSA), have advanced time-frequency signal analysis since the early 21st century. These methods…
We perform a first principles band calculation for a group of quasi-two-dimensional organic conductors \beta-(BDA-TTP)2MF6 (M=P, As, Sb, Ta). The ab-initio calculation shows that the density of states (DOS) is correlated with the band width…
We numerically investigate the Spin Density Functional theory for superconductors (SpinSCDFT) and the approximated exchange-correlation functional, derived and presented in the preceding paper I. As a test system we employ a free electron…
In this study, a novel semi-implicit second-order temporal scheme combined with the finite element method for space discretization is proposed to solve the coupled system of infiltration and solute transport in unsaturated porous media. The…
We present a multiscale simulation approach for hydroxide transport in aqueous solutions of potassium hydroxide, combining ab initio molecular dynamics (AIMD) simulations with force field ensemble averaging and lattice Monte Carlo…
In this paper, we review and substantially develop the recently proposed "Microscopic Response Method", which has been devised to compute transport coefficients and especially associated temperature dependence in complex materials. The…
We present a new formulation to calculate the electric conductance of mesoscopic conductors by utilizing the singular value decomposition, which is a mathematical technique to manipulate matrices. Our formulation is useful in treating…
Component Modal Synthesis (CMS) is a reduced order modelling method widely used for large-scale complex systems. It can effectively approximate system-level models through component synthesis, in which the repetitive geometrical components…
The DFT calculations were performed of densities of states of semiconductor GaAs and magnetic semiconductor Ga0.9375Mn0.0625As. It is obtained that a part of Mn3d- states is hybridized with valence band at Fermi level. The exchange…
In this paper, we develop an approximate theory of the temperature coefficient of resistivity (TCR) and conductivity based upon the recently proposed Microscopic Response Method. By introducing suitable approximations for the lattice…
Vibrational properties of solids are key to determining stability, response and functionality. However, they are challenging to computationally predict at Ab-Initio accuracy, even for elemental systems. Ab-Initio methods for modeling atomic…
Within a Kubo formalism, we calculate the absorptive part of the dynamic longitudinal conductivity $\sigma(\Omega)$ of a 2D semi-Dirac material. In the clean limit, we provide separate analytic formulas for intraband (Drude) and interband…
Robust topology optimization (RTO) improves the robustness of designs with respect to random sources in real-world structures, yet an accurate sensitivity analysis requires the solution of many systems of equations at each optimization…
We present the first-principles determination of electronic stopping power for protons and {\alpha} particles in a semiconductor material of great technological interest: silicon carbide. The calculations are based on nonequilibrium…
Reduced-order models (ROMs) are often used to accelerate the simulation of large physical systems. However, traditional ROM techniques, such as those based on proper orthogonal decomposition (POD), often struggle with advection-dominated…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
A low artificial anisotropy cellular automaton (CA) model is developed for the simulation of microstructure evolution in directional solidification. The CA model's capture rule was modified by a limited neighbor solid fraction (LNSF)…