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In Li et al. (J Sci Comput 62:317–335, 2015), we thoroughly investigated the structure of the kernel space of the discrete one-dimensional (1D) non-polar optical phonon (NPOP)-electron scattering matrix, and proposed a strategy to setup grid points so that the uniqueness of the discrete scattering kernel is preserved. In this paper, we extend the above work to the three dimensional (3D) case, and also investigate the polar optical phonon (POP)-electron case. In numerical discretization, it is important to get a discretization scattering matrix that keeps as many properties of the continuous scattering operator as possible. We prove that for the 3D NPOP-electron scattering, (i) the dimension of the kernel space of the discrete scattering matrix is one and (ii) the equilibrium distribution is constant with respect to the angular coordinates as long as the mesh over the energy interval obeys the rule proposed in Li et al. (2015). For the POP-electron scattering, (i) is also kept under the same condition, but to keep (ii) becomes a challenging task, since generally a simple uniform mesh in the azimuth and polar angular coordinates will not preserve (ii). Based on high degree of symmetry of the Platonic solids and regular pyramids, we propose two conditions and prove they are sufficient to guarantee (ii). Numerical experiments strongly support our theoretical findings.

The stationary Wigner inflow boundary value problem (SWIBVP) is modeled as an optimization problem by using the idea of shooting method in this paper. To remove the singularity at $$v=0$$ , we consider a regularized SWIBVP, where a regularization constraint is considered along with the original SWIBVP, and a modified optimization problem is established for it. A shooting algorithm is proposed to solve the two optimization problems, involving the limited-memory BFGS (L-BFGS) algorithm as the optimization solver. Numerical results show that solving the optimization problems with respect to the SWIBVP with the shooting algorithm is as effective as solving the SWIBVP with Frensley’s numerical method (Frensley in Phys Rev B 36:1570–1580, 1987). Furthermore, the modified optimization problem gets rid of the singularity at $$v=0$$ , and preserves symmetry of the Wigner function, which implies the optimization modeling with respect to the regularized SWIBVP is successful.

We study the stationary Wigner equation on a bounded, one-dimensional spatial domain with inflow boundary conditions by using the parity decomposition of L. Barletti and P. F. Zweifel [Transport Theory Statist. Phys., 2001, 30(4-6): 507–520]. The decomposition reduces the half-range, two-point boundary value problem into two decoupled initial value problems of the even part and the odd part. Without using a cutoff approximation around zero velocity, we prove that the initial value problem for the even part is well-posed. For the odd part, we prove the uniqueness of the solution in the odd L 2-space by analyzing the moment system. An example is provided to show that how to use the analysis to obtain the solution of the stationary Wigner equation with inflow boundary conditions.

In this work, the transient characteristics of nanoscale field-effect transistors (FETs) have been investigated using a deterministic solver based on the time-dependent multi-subband Boltzmann transport equation (BTE). The response to a step signal superimposed on the gate or drain electrode is simulated. The transient process can be understood as a combination of electrostatic and transport relaxation. The extracted transient relaxation time for the drain current, which is unrelated to the direct-current (DC) shift, is important for transient device modeling.

This paper proposes a systematic procedure to calibrate the parameters of the drift-diffusion (DD) model for a performance evaluation of InGaAs MOSFETs in the quasi-ballistic regime. The simulation results of a deterministic multi-subband Boltzmann transport equation (BTE) solver serve as the standard. The DD model is calibrated both under low and high electric fields. The electrostatic characteristics, low field mobility model, and high field saturation model are calibrated in proper sequence, and a good agreement among the drive current, carrier distribution, and velocity distribution are achieved between the results of the calibrated DD model and the BTE solver. The proposed calibration procedure can also be employed in devices made of other materials.

We investigate the discretization of of an electron---optical phonon scattering using a finite volume method. The discretization is conservative in mass and is essentially based on an energy point of view. This results in a discrete scattering system with elegant mathematical features, which are fully clarified. Precisely the discrete scattering matrix is thoroughly studied, including its sparsity pattern and its symmetries, the structure of its eigenvalues and eigenvectors. It makes us reveal the strategy to setup grid points, so that the proper scattering matrix can be obtained to preserve the unique discrete scattering kernel. Numerical results are presented to validate these theoretical findings.

We apply the Monte Carlo, stochastic Galerkin, and stochastic collocation methods to solving the drift-diffusion equations coupled with the Poisson equation arising in semiconductor devices with random rough surfaces. Instead of dividing the rough surface into slices, we use stochastic mapping to transform the original deterministic equations in a random domain into stochastic equations in the corresponding deterministic domain. A finite element discretization with the help of AFEPack is applied to the physical space, and the equations obtained are solved by the approximate Newton iterative method. Comparison of the three stochastic methods through numerical experiment on different PN junctions are given. The numerical results show that, for such a complicated nonlinear problem, the stochastic Galerkin method has no obvious advantages on efficiency except accuracy over the other two methods, and the stochastic collocation method combines the accuracy of the stochastic Galerkin method and the easy implementation of the Monte Carlo method.

By the moment closure of the Boltzmann transport equation, the extended hydrodynamic models for electron transport have been derived in Cai et al. (J Math Phys 53:103503, 2012). With the numerical scheme developed in Li et al. (2012) recently, it has been demonstrated that the derived extended hydrodynamic models can capture the major features of the solution of kinetic equations. As the application of the models and the numerical scheme proposed therein, we in this paper carry out the numerical simulation to investigate the carrier transport in $$n^{+}$$ n + - $$n$$ n - $$n^{+}$$ n + structures by solving the moment system derived from the Boltzmann---Poisson equations. Without any additional empirical parameters than that used in directly solving the kinetic equations, we obtain numerical results by the extended hydrodynamic models with very satisfied agreement with the solution of the kinetic equations, even in case that the length of the channel is as short as 50 nm.

In this paper, we extend the method in Cai et al. (J Math Phys 53:103503, 2012) to derive a class of quantum hydrodynamic models for the density-functional theory (DFT). The most popular implement of DFT is the Kohn–Sham equation, which transforms a many-particle interacting system into a fictitious non-interacting one-particle system. The Kohn–Sham equation is a non-linear Schrodinger equation, and the corresponding Wigner equation can be derived as an alternative implementation of DFT. We derive quantum hydrodynamic models of the Wigner equation by moment closure following Cai et al. (J Math Phys 53:103503, 2012). The derived quantum hydrodynamic models are globally hyperbolic thus locally wellposed. The contribution of the Kohn–Sham potential is turned into a nonlinear source term of the hyperbolic moment system. This work provides a new possible way to solve DFT problems.