相关论文: An efficient algorithm to calculate intrinsic ther…
This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
The thermoelectric properties of scandium nitride are strongly influenced by structural and electronic factors arising from defects and impurities. Nevertheless, the mechanisms by which these microscopic features affect transport are not…
We present a scattering approach for the study of the transport and thermodynamics of quantum systems strongly coupled to their thermal environment(s). This formalism recovers the standard non-equilibrium Green's function expressions for…
To estimate the diffusion constant $D$ of particles in a plasma, we develop a method that is based on the mean free path $\lambda$ for scatterings with momentum transfer $q >~ T$. Using this method, we estimate $\lambda$ and $D$ for squarks…
This paper presents approximation methods for time-dependent thermal radiative transfer problems in high energy density physics. It is based on the multilevel quasidiffusion method defined by the high-order radiative transfer equation (RTE)…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
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…
A precise calculation that translates shifts of X-ray K-absorption edges to variations of thermodynamic properties allows quantitative characterization of interior thermodynamic properties of warm dense plasmas by X-ray absorption…
A fundamental pursuit of microwave metrology is the determination of the characteristic impedance profile of microwave systems. Among other methods, this can be practically achieved by means of time-domain reflectometry (TDR) that measures…
Matrix elements of spherical tensor operators are fundamental to the analysis of lanthanide spectra in both amorphous and crystalline host materials. In the intermediate coupling scheme, the eigenvectors of the Hamiltonian define the…
New concepts from nonequilibrium thermodynamics are used to show that Landauer's principle can be understood in terms of time asymmetry in the dynamical randomness generated by the physical process of the erasure of digital information. In…
Landauer's principle introduces a symmetry between computational and physical processes: erasure of information, a logically irreversible operation, must be underlain by an irreversible transformation dissipating energy. Monitoring micro-…
We review and further develop the recently introduced numerical approach for scattering calculations based on a so called pseudo-time Schroedinger equation, which is in turn a modification of the damped Chebyshev polynomial expansion…
We study the problem of parameter estimation for a univariate discretely observed ergodic diffusion process given as a solution to a stochastic differential equation. The estimation procedure we propose consists of two steps. In the first…
In this work we exploit the integrability of the two-lead Anderson model to compute transport properties of a quantum dot, in and out of equilibrium. Our method combines the properties of integrable scattering together with a…
We present new efficient (O(N log N)) methods for computing three quantities crucial to electronic structure calculations: the ionic potential, the electron-ion contribution to the Born-Oppenheimer forces, and the electron-ion contribution…
We calculate the electronic transport properties of a system which is irradiated by a homogeneous microwave field. Within a Boltzmann equation approach, a general expression for the conductivity tensor is derived and evaluated for a quasi…
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…
Landauer's principle sets fundamental thermodynamical constraints for classical and quantum information processing, thus affecting not only various branches of physics, but also of computer science and engineering. Despite its importance,…