Quantum master equation scheme of time-dependent density functional theory to time-dependent transport in nanoelectronic devices

In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master equation with the well-known time-dependent density functional theory. The key ingredients of this paper include (i) the partitioning-free initial condition and the consideration of the time-dependent bias voltages which base our treatment on the Runge-Gross existence theorem; (ii) the non-Markovian master equation for the reduced (many-body) central system (i.e., the device); and (iii) the construction of Kohn-Sham master equations for the reduced single-particle density matrix, where a number of auxiliary functions are introduced and their equations of motion (EOMs) are established based on the technique of spectral decomposition. As a result, starting with a well-defined initial state, the time-dependent transport current can be calculated simultaneously along with the propagation of the Kohn-Sham master equation and the EOMs of the auxiliary functions.

Electron affinities and ionization potentials of 4d and 5d transition metal atoms by CCSD(T), MP2 and density functional theory

The electron affinities and ionization potentials of 4d and 5d transition metal atoms were studied by CCSD(T), MP2 and density functional methods. The calculated results indicate that density functional method B3LYP has the best overall performance in predicting both electron affinity and ionization potential. SVWN gives largest IP and EA for 4d and 5d atoms. For the two basis sets used in this study, LANL2DZ and SDD, the performance of B3LYP/SDD combination is better than B3LYP/LANL2DZ, in particular for electron affinity calculation.

Numerical solution of the incompressible Navier-Stokes equations with an upwind compact difference scheme

A new finite difference method for the discretization of the incompressible Navier-Stokes equations is presented. The scheme is constructed on a staggered-mesh grid system. The convection terms are discretized with a fifth-order-accurate upwind compact difference approximation, the viscous terms are discretized with a sixth-order symmetrical compact difference approximation, the continuity equation and the pressure gradient in the momentum equations are discretized with a fourth-order difference approximation on a cell-centered mesh. Time advancement uses a three-stage Runge-Kutta method. The Poisson equation for computing the pressure is solved with preconditioning. Accuracy analysis shows that the new method has high resolving efficiency. Validation of the method by computation of Taylor's vortex array is presented.

Characteristics and Sub-Characteristics of Two-Dimensional Parabolized Stability Equations

特征分析表明：对原始扰动量的抛物化稳定性方程组(PSE),它在亚超音速区分别具有椭圆和抛物特性,给出PSE特征对马赫数的依赖关系,阐明PSE仅把信息对流-扩散传播特性抛物化,而保留了信息对流-扰动传播特性,因此PSE应称为扩散抛物化稳定性方程(DPSE)。

Perturbational Finite Volume Method For The Solution of 2-D Navier-Stokes Equations on Unstructured and Structured Colocated Meshes

Based on the first-order upwind and second-order central type of finite volume( UFV and CFV) scheme, upwind and central type of perturbation finite volume ( UPFV and CPFV) schemes of the Navier-Stokes equations were developed. In PFV method, the mass fluxes of across the cell faces of the control volume (CV) were expanded into power series of the grid spacing and the coefficients of the power series were determined by means of the conservation equation itself. The UPFV and CPFV scheme respectively uses the same nodes and expressions as those of the normal first-order upwind and second-order central scheme, which is apt to programming. The results of numerical experiments about the flow in a lid-driven cavity and the problem of transport of a scalar quantity in a known velocity field show that compared to the first-order UFV and second-order CFV schemes, upwind PFV scheme is higher accuracy and resolution, especially better robustness. The numerical computation to flow in a lid-driven cavity shows that the under-relaxation factor can be arbitrarily selected ranging from 0.3 to 0. 8 and convergence perform excellent with Reynolds number variation from 102 to 104.

Component Assembling Model and Its Application to Quasi-Brittle Damage

Potential energy can be approximated by ‘‘pair-functional’’ potentials which is composed of pair potentials and embedding energy. Pair potentials are grouped according to discrete directions of atomic bonds such that each group is represented by an orientational component. Meanwhile, another kind of component, the volumetric one is derived from embedding energy. Damage and fracture are the changing and breaking of atomic bonds at the most fundamental level and have been reflected by the changing of these components’ properties. Therefore, material is treated as a component assembly, and its constitutive equations are formed by means of assembling these two kinds of components’ response functions. This material model is referred to as the component assembling model. Theoretical analysis and numerical computing indicate that the proposed model has the capacity of reproducing some results satisfactorily, with the advantages of physical explicitness and intrinsic induced anisotropy, etc.

A Lagrangian lattice Boltzmann method for Euler equations

A Lagrangian lattice Boltzmann method for solving Euler equations is proposed. The key step in formulating this method is the introduction of the displacement distribution function. The equilibrium distribution function consists of macroscopic Lagrangian variables at time steps n and n + 1. It is different from the standard lattice Boltzmann method. In this method the element, instead of each particle, is required to satisfy the basic law. The element is considered as one large particle, which results in simpler version than the corresponding Eulerian one, because the advection term disappears here. Our numerical examples successfully reproduce the classical results.

The application of B-P constitutive equations in finite element analysis of high velocity impact

We present in this paper the application of B-P constitutive equations in finite element analysis of high velocity impact. The impact process carries out in so quick time that the heat-conducting can be neglected and meanwhile, the functions of temperature in equations need to be replaced by functions of plastic work. The material constants in the revised equations can be determined by comparison of the one-dimensional calculations with the experiments of Hopkinson bar. It can be seen from the comparison of the calculation with the experiment of a tungsten alloy projectile impacting a three-layer plate that the B-P constitutive equations in that the functions of temperature were replaced by the functions of plastic work can be used to analysis of high velocity impact.

Governing Equations and Numerical Solutions of Tension Leg Platform with Finite Amplitude Motion

It is demonstrated that when tension leg platform (TLP) moves with finite amplitude in waves, the inertia force, the drag force and the buoyancy acting on the platform are nonlinear functions of the response of TLP. The tensions of the tethers are also nonlinear functions of the displacement of TLP. Then the displacement, the velocity and the acceleration of TLP should be taken into account when loads are calculated. In addition, equations of motions should be set up on the instantaneous position. A theoretical model for analyzing the nonlinear behavior of a TLP with finite displacement is developed, in which multifold nonlinearities are taken into account, i.e., finite displacement, coupling of the six degrees of freedom, instantaneous position, instantaneous wet surface, free surface effects and viscous drag force. Based on the theoretical model, the comprehensive nonlinear differential equations are deduced. Then the nonlinear dynamic analysis of ISSC TLP in regular waves is performed in the time domain. The degenerative linear solution of the proposed nonlinear model is verified with existing published one. Furthermore, numerical results are presented, which illustrate that nonlinearities exert a significant influence on the dynamic responses of the TLP.

A further discussion on basic equations for two-phase flow: On collision stress of solid phase

The following points are argued: (i) there are two independent kinds of interaction on interfaces, i.e. the interaction between phases and the collision interaction, and the jump relations on interfaces can accordingly be resolved; (ii) the stress in a particle can also be divided into background stress and collision stress corresponding to the two kinds of interaction on interfaces respectively; (iii) the collision stress, in fact, has no jump on interface, so the averaged value of its derivative is equal to the derivative of its averaged value; (iv) the stress of solid phase in the basic equations for two\|phase flow should include the collision stress, while the stress in the expression of the inter\|phase force contains the background one only. Based on the arguments, the strict method for deriving the equations for two\|phase flow developed by Drew, Ishii et al. is generalized to the dense two\|phase flow, which involves the effect of collision stress.

Revelation of a Functional Dependence of the Sum of Two Uniaxial Strengths/Hardness on Elastic Work/Total Work of Indentation

Dimensional and finite element analyses were used to analyze the relationship between the mechanical properties and instrumented indentation response of materials. Results revealed the existence of a functional dependence of (engineering yield strength sigma(E,y) + engineering tensile strength sigma(E,b))/Oliver & Pharr hardness on the ratio of reversible elastic work to total work obtained from an indentation test. The relationship links up the Oliver & Pharr hardness with the material strengths, although the Oliver & Pharr hardness may deviate from the true hardness when sinking in or piling up occurs. The functional relationship can further be used to estimate the SUM sigma(E,y) + sigma(E,b) according to the data of an instrumented indentation test. The sigma(E,y) + sigma(E,b) value better reflects the strength of a material compared to the hardness value alone. The method was shown to be effective when applied to aluminum alloys. The relationship can further be used to estimate the fatigue limits, which are usually obtained from macroscopic fatigue tests in different modes.

A Lagrangian for von Karman Equations of Large Deflection Problem of Thin Circular Plate

By the semi-inverse method proposed by He, a Lagrangian is established for the large deflection problem of thin circular plate. Ritz method is used to obtain an approximate analytical solution of the problem. First order approximate solution is obtained, which is similar to those in open literature. By Mathematica a more accurate solution can be deduced.

Molecular Dynamics And Density Functional Studies Of A Body-Centered-Tetragonal Polymorph Of Zno

We report a previously unknown body-centered-tetragonal structure for ZnO. This structure results from a phase transformation from wurtzite in [0001]-oriented nanorods during uniaxial tensile loading and is the most stable phase for ZnO when stress is above 7 GPa. The stress-induced phase transformation has important implications for the electronic, piezoelectric, mechanical, and thermal responses of ZnO. The discovery of this polymorph brings about a more complete understanding of the extent and nature of polymorphism in ZnO. A crystalline structure-load triaxiality map is developed to summarize the relationship between structure and loading.

Study Of The Damage-Induced Anisotropy Of Quasi-Brittle Materials Using The Component Assembling Model

Damage-induced anisotropy of quasi-brittle materials is investigated using component assembling model in this study. Damage-induced anisotropy is one significant character of quasi-brittle materials coupled with nonlinearity and strain softening. Formulation of such complicated phenomena is a difficult problem till now. The present model is based on the component assembling concept, where constitutive equations of materials are formed by means of assembling two kinds of components' response functions. These two kinds of components, orientational and volumetric ones, are abstracted based on pair-functional potentials and the Cauchy - Born rule. Moreover, macroscopic damage of quasi-brittle materials can be reflected by stiffness changing of orientational components, which represent grouped atomic bonds along discrete directions. Simultaneously, anisotropic characters are captured by the naturally directional property of the orientational component. Initial damage surface in the axial-shear stress space is calculated and analyzed. Furthermore, the anisotropic quasi-brittle damage behaviors of concrete under uniaxial, proportional, and nonproportional combined loading are analyzed to elucidate the utility and limitations of the present damage model. The numerical results show good agreement with the experimental data and predicted results of the classical anisotropic damage models.

A Cip/Multi-Moment Finite Volume Method For Shallow Water Equations With Source Terms

A novel finite volume method has been presented to solve the shallow water equations. In addition to the volume-integrated average (VIA) for each mesh cell, the surface-integrated average (SIA) is also treated as the model variable and is independently predicted. The numerical reconstruction is conducted based on both the VIA and the SIA. Different approaches are used to update VIA and SIA separately. The SIA is updated by a semi-Lagrangian scheme in terms of the Riemann invariants of the shallow water equations, while the VIA is computed by a flux-based finite volume formulation and is thus exactly conserved. Numerical oscillation can be effectively avoided through the use of a non-oscillatory interpolation function. The numerical formulations for both SIA and VIA moments maintain exactly the balance between the fluxes and the source terms. 1D and 2D numerical formulations are validated with numerical experiments. Copyright (c) 2007 John Wiley & Sons, Ltd.