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

Ab-initio dynamical simulation is used to study the liquid Ga-Se system at the three concentrations Ga$_2$Se, GaSe and Ga$_2$Se$_3$ at the temperature 1300~K. The simulations are based on the density functional pseudopotential technique,…

We summarize semiclassical modeling methods, including drift-diffusion, kinetic transport equation and Monte Carlo simulation approaches, utilized in studies of spin dynamics and transport in semiconductor structures. As a review of the…

Nanoscale electronic transport is of intense technological interest, with applications ranging from semiconducting devices and molecular junctions to charge migration in biological systems. Most explicit theoretical approaches treat…

Achieving non-reciprocity and building nonreciprocal components through spatio-temporal modulation of material properties has attracted a lot of attention in the recent past as an alternative to the more traditional approach of exploiting…

The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested…

Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…

In Phys. Rev. E, $99$, 047201 (2019) Witte {\it et al.} have commented on our conductivity calculations [Phys. Rev. E $96$, 053206 (2017)] for warm dense matter (WDM). (i) They criticize our use of the spherically-averaged structure factor…

We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…

Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of carrier mobility in 2D materials, which can be obtained using…

First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…

We present a time-saving simulator within the framework of the density functional theory to calculate the transport properties of electrons through nanostructures suspended between semi-infinite electrodes. By introducing the Fourier…

We present a computational method to quantitatively describe the linear-response conductance of nanoscale devices in the Kondo regime. This method relies on a projection scheme to extract an Anderson impurity model from the results of…

A ring-shaped carbon allotrope was recently synthesized for the first time, reinvigorating theoretical interest in this class of molecules. The dual $\pi$ structure of these molecules allows for the possibility of novel electronic…

We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic density of states obtained from ab initio molecular dynamics. By…

We obtain holographic realizations for systems that have strong similarities to Mott insulators and supersolids, after examining the ground states of Einstein-Maxwell-scalar systems. The real part of the AC conductivity has a hard gap and a…

An emerging paradigm in modern electronics is that of CMOS + $\sf X$ requiring the integration of standard CMOS technology with novel materials and technologies denoted by $\sf X$. In this context, a crucial challenge is to develop accurate…

This paper presents a hybrid optimization methodology for parameter estimation of reactive transport systems. Using reduced-order advection-diffusion-reaction (ADR) models, the computational requirements of global optimization with dynamic…

We calculate bending moduli along the principal directions for thirty-two select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups IV, V, III-V…

A new formalism for extracting the modal contributions to thermal interface conductance with full inclusion of anharmonicity is presented. The results indicate that when two materials are joined a new set of vibrational modes are required…

Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE)…