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

Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…

We report the first ever accurate theoretical prediction of thermal conductance of any material interface. Thermal interfacial conductance of aluminum (Al)-sapphire ({\alpha}-Al2O3) interface along crystal directions (111) Al || (0001)…

Model order reduction (MOR) has long been a mainstream strategy to accelerate large-scale transient circuit simulation. Dynamic Mode Decomposition (DMD) represents a novel data-driven characterization method, extracting dominant dynamical…

Understanding and predicting the behavior of liquid matter across length scales, using only the microscopic interactions encoded in the Schr\"odinger equation, remains a central challenge in the physical sciences. Achieving this goal…

Long simulation times in climate sciences typically require coarse grids due to computational constraints. Nonetheless, unresolved subscale information significantly influences the prognostic variables and can not be neglected for reliable…

Real-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation due to the fast oscillation of electron wavefunctions, which…

Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…

The carrier mobility of anisotropic two-dimensional (2D) semiconductors under longitudinal acoustic (LA) phonon scattering was theoretically studied with the deformation potential theory. Based on Boltzmann equation with relaxation time…

A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…

The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…

A simple band model such as the effective mass approximation (EMA) can be used to quickly obtain the lower-energy region for the band structure of monolayer molybdenum disulfide. But the EMA band model cannot give the correct description…

Kinetic inductance travelling wave parametric amplifiers (KI-TWPAs) have been simulated using Keysight's Advanced Design System (ADS). A lumped element representation of a superconducting transmission line has been developed using nonlinear…

Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…

Semi-linear response theory determines the absorption coefficient of a driven system using a resistor network calculation: Each unperturbed energy level of a particle in a vibrating trap, or of an electron in a mesoscopic ring, is regarded…

Optimization-based robot control strategies often rely on first-order dynamics approximation methods, as in iLQR. Using second-order approximations of the dynamics is expensive due to the costly second-order partial derivatives of the…

Ultra-fast electronic phenomena originating from finite temperature, such as nonlinear optical excitation, can be simulated with high fidelity via real-time time dependent density functional theory (rt-TDDFT) calculations with hybrid…

We show that by integrating out the electric field and incorporating proper boundary conditions, a semiclassical Boltzmann equation can describe electron transport properties, continuously from the diffusive to ballistic regimes. General…

Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…

In this work we continue the investigation of different approaches to conception and modeling of composite materials. The global method we focus on, is called 'stochastic homogenization'. In this approach, the classical deterministic…

We have developed and applied a mobility edge model that takes into account drift and diffusion currents to characterize the space charge limited current in organic semiconductors. The numerical solution of the drift-diffusion equation…