DFT Calculations of the Ionization Potential and Electron Affinity of Alaninamide

Adiabatic and vertical ionization potentials (IPs) and valence electron affinities (EAs) of alaninamide in gas phase have been determined using density functional theory (BLYP,B3LYP,B3P86) methods with 6-311++G(d,p) basis set,respectively. IPs and EAs of alaninamide in solutions have been calculated at the B3LYP/6-311++G(d,p) level. Five possible conformers of alaninamide and their charged states have been optimized employing density functional theory B3LYP method with 6-311++(d,p) basis set,respectively.     

Calculation of Vertical Ionization Potentials of Oxygen Difluoride,Difluoramine, and Difluoromethane by Local Density Approximation

The vertical ionization potentials of OF₂, HNF₂, and CH₂F₂ were computed by the deMon density functional program. The results are compared with earlier calculations and with experiment. The average absolute deviation of the 21 computed ionization potentials of the outer valence electrons from experiment is 0.44 eV, which compares well with 0.37 eV for frozen-orbital configuration-interaction calculations. Although this performance is not as good as perturbation corrections to Koopmans' theorem, the computation requirements are much less demanding.     

9-苯基芴-4-三苯胺电致发光材料的光电性质

采用HF方法和DFT/B3LYP方法对一种新型的含芴三苯胺,即9-苯基芴-4-三苯胺有机化合物进行了基态结构全优化,CIS方法获得分子最低激发态结构,并采用TD-DFT方法计算分子的吸收光谱和发射光谱.计算结果表明,该分子从基态到激发态的跃迁,几何结构变化主要表现在分子中心三苯胺中苯环和N原子之间的二面角上,吸收及发射光谱的计算结果与实验值一致,吸收光谱为324.52nm,发射光谱为379.01nm,荧光寿命较长,为60.6637ns,是优良的典型蓝色有机电致发光材料.     

气体混合物各组分化学势的Monte Carlo模拟

在则系综测试粒子Ｍｏｎｔｅ Ｃａｒｌｏ （ＧＣＭＣ）方法模拟常温下空气（以氮气为代表）及其污染物微量有机物（以苯为例）的混合物中各组分的化学势。模拟中,氮气和苯分子采用ＬＪ球型分子势能模型,采用Ｍｅｔｒｏｐｏｌｉｓ抽样及周期边界条件。通过模拟并拟合得到了３００．２Ｋ、苯的摩尔分数为０．０６２５,氮气及苯化学势与压力的关联式,以用于狭缝碳孔中该混合物体系的选择性吸附。     

Modeling of pair distribution functions for XAFS in disordered systems

A commonly used expression for modeling the XAFS of highly disordered systems is shown to generate substantial systematic errors in the coordination number in many cases of practical interest. This expression is corrected and generalized. Further, a simpler and more flexible model distribution is proposed, and the corresponding XAFS expression is derived. Comparison with experimental and simulated data show that the new expressions are useful in cases of high disorder for which the cumulant expansion loses its utility, and they explicitly account for the k-dependence of the mean free path.     

Single Sample Path-Based Optimization of Markov Chains

Motivated by the needs of on-line optimization of real-world engineering systems, we studied single sample path-based algorithms for Markov decision problems (MDP). The sample path used in the algorithms can be obtained by observing the operation of a real system. We give a simple example to explain the advantages of the sample path-based approach over the traditional computation-based approach: matrix inversion is not required; some transition probabilities do not have to be known; it may save storage space; and it gives the flexibility of iterating the actions for a subset of the state space in each iteration. The effect of the estimation errors and the convergence property of the sample path-based approach are studied. Finally, we propose a fast algorithm, which updates the policy whenever the system reaches a particular set of states and prove that the algorithm converges to the true optimal policy with probability one under some conditions. The sample path-based approach may have important applications to the design and management of engineering systems, such as high speed communication networks.This work was supported in part by     

Asymptotic analysis of microscopic impenetrability constraints for atomistic systems

We analyze systems of atomistic interactions on a triangular lattice allowing for fracture under a geometric condition on the triangles corresponding to a microscopic impenetrability constraint. Such systems can be thought as a computational simulation of materials undergoing brittle fracture. We show that in the small-deformation regime such approximation can be validated analytically in the framework of variational models of fracture. Conversely, in a finite-deformation regime various pathologies show that the continuum approximation of such a system differs from the usual variational representations of fracture and either needs new types of formulations on the continuum, or a proper interpretation of the atomistic constraints limiting their range and adapting them to a dynamical framework.     

The asymptotic iteration method applied to certain quasinormal modes and non Hermitian systems

We study the Schrödinger equation with potentials admitting quasinormal modes using the asymptotic iteration method (AIM). We also study non-Hermitian PT symmetric potentials using AIM. The spectra, in all cases, are found to be in excellent agreement with exact results.     

Josephson oscillation of a superfluid Fermi gas

Using the complete numerical solution of a time-dependent three-dimensional mean-field model we study the Josephson oscillation of a superfluid Fermi gas (SFG) at zero temperature formed in a combined axially-symmetric harmonic plus one-dimensional periodic optical-lattice (OL) potentials after displacing the harmonic trap along the axial OL axis. We study the dependence of Josephson frequency on the strength of the OL potential. The Josephson frequency decreases with increasing strength as found in the experiment of Cataliotti et al. [Science 293, 843 (2001)] for a Bose-Einstein condensate and of the experiment of Pezzè et al. [Phys. Rev. Lett. 93, 120401 (2004)] for an ideal Fermi gas. We demonstrate a breakdown of Josephson oscillation in the SFG for a large displacement of the harmonic trap. These features of Josephson oscillation of a SFG can be tested experimentally.