Post-adiabatic approach to atomic and molecular processes: The van der Waals interactions of some open shell systems

Summary Various properties of post-adiabatic representations of multichannel Schrödinger equations are described in the general context of adiabatic and classical path approximations as used in atomic and molecular physics. The van der Waals interactions of fluorine, chlorine, and oxygen atoms with rare gases, hydrogen, methane, and hydrogen halides are considered: it is found that in some of these systems, the first-order post-adiabatic scheme exhibits a smaller coupling than the adiabatic representation, thus providing an appropriate choice of the basis functions for a decoupling approximation.     

动力学压缩真空中的Van der Waals力

基于参数动力学过程产生的压缩效应,利用Millonni源理论方法研究了 动力学压缩真空中Van der Waals力的性质及其与真空压缩的关系。所得结果表明：Van der Waals力的性质依赖于真空压缩的程度;在一定的临界条件下,Van der Waals力由通常的 吸引性作用转化为排斥性作用。当压缩系数为零时,所得结果与通常文献完全一致。     

MOCVD生长GaN:Si单晶膜的研究

获得高质量的ｎ型ＧａＮ单晶膜是制作ＧａＮ基光电子器件的关键之一。采用立式ＭＯＣＶＤ系统生长ＧａＮ：Ｓｉ单晶膜,通过优化生长工艺,获得了电子载流于浓度高达２ ×１０１９ｃｍ－３,迁移率达１２０ｃｍ２／Ｖ·ｓ的ｎ型ＧａＮ：Ｓｉ单晶膜;并有效地抑制了ＧａＮ中由深能级引起的黄带发射,大大提高带边发光强度。研究结果还表明：随着Ｓ掺杂量的增大,ＧａＮ：Ｓｉ单晶膜的电子载流于浓度增加,迁移率下降,Ｘ光双晶衍射峰半高宽增大。首次报道了随掺Ｓ量增大,ＧａＮ：Ｓｉ单晶膜的生长速率显著下降的现象。     

Weak interactions between tetraphenylporphyrin dimers: A Wannier orbitals study

We investigate the weak interactions taking place in the tetraphenylporphyrin dimers by using Wannier orbitals and DFT. The Van der Waals interaction energies for various geometric configurations of the dimers are then compared to the differences between the total DFT energies of dimers and those of sums over the energies of monomers. The comparison allows us to estimate the weight of the Van der Waals contribution to the total interaction energy since the DFT values include all contributions such as weak chemical interaction or Pauli repulsion to the binding energy. We show that the interaction energy computed with vdW-DF-cx exchange-correlation functional is almost identical with the one computed using Wannier orbitals. By analyzing the properties of Wannier orbitals in monomer and dimer structures, we check the fact the Van der Waals energy can be accurately calculated by using only the orbitals corresponding to the single molecule, which is useful from a practical perspective.     

Theorem on the Distribution of Short-Time Particle Displacements with Physical Applications

The distribution of the initial short-time displacements of particles is considered for a class of classical systems under rather general conditions on the dynamics and with Gaussian initial velocity distributions, while the positions could have an arbitrary distribution. This class of systems contains canonical equilibrium of a Hamiltonian system as a special case. We prove that for this class of systems the nth order cumulants of the initial short-time displacements behave as the 2n-th power of time for all n > 2, rather than exhibiting an nth power scaling. This has direct applications to the initial short-time behavior of the Van Hove self-correlation function, to its non-equilibrium generalizations the Green's functions for mass transport, and to the non-Gaussian parameters used in supercooled liquids and glasses. PACS Number: 05.20.-y, 02.30.Mv, 66.10.-x, 78.70.Nx, 05.60.Cd     

Accurate computation of convective transport in transient two-phase flow

The Van Leer method for the computation of convective fluxes is extended to two-phase flow. By preventing spurious undershoots and overshoots, the scheme preserves physical realism while maintaining high-order accuracy. This is particulary important for two-phase flows, since phase exchange terms are typically a function of volume fraction products and numerical diffusion can incorrectly mix the two phases. The scheme described here is constructed to guarantee that the sum of the volume fractions is always unity and that the volume fractions are always greater than or equal to zero. Various test problems are computed to demonstrate the accuracy of the method and to show how the scheme might be incorporated in existing computational methods. In addition to multiphase flow applications, setting equal phase velocities results in a volume marker scheme that is well suited to single-phase interface tracking problems.     

Van Hove singularities in intersubband transitions in multiquantum well photodetectors

High dynamics measurements of spectral response were carried out on quantum well infrared photodetectors (QWIP). Photocurrent spectra were studied over more than three orders of magnitude, revealing the presence of spectral structures which were never observed hitherto. Electric field assisted tunneling and, more surprisingly, Van Hove singularities at the miniband edges, are shown to play an important role in the low and high energy parts of the QWIP photocurrent spectra, respectively. These experimental features motivated us to initiate a theoretical study of the absorption in a multiquantum well structure. Our work is based on the study of the electronic wave function in a periodic structure.     

范氏气体的准静态绝热方程

应用两种不同方法导出范氏气体的准静态绝热方程，解决了相关文献未能解决的问题．