Sub‐cycle Dynamics of High Harmonic Generation of Ne Atoms Excited by Attosecond Pulses and Driven by Near‐infrared Laser Fields: A Self‐Interaction‐Free TDDFT Approach

In the framework of the self‐interaction‐free time‐dependent density‐functional theory (TDDFT), we have performed three‐dimensional ab initio calculations of Ne atoms in near‐infrared (NIR) laser fields subject to excitation by a single extreme ultraviolet (XUV) attosecond pulse (SAP). The TDDFT equations are solved accurately and efficiently by means of the time‐dependent generalized pseudo spectral (TDGPS) method. We have explored the transient dynamical behavior of the sub‐cycle high harmonic generation (HHG) for transitions from the excited states to the ground state and found oscillation structures with respect to the time delay between the SAP and NIR fields. We investigate the harmonic emission spectrum from singly excited state 2p3s, 2p4s, 2p3d, 2p5s, 2p4d and 2p6s, 2p5d and the virtual states 2p3p‐, 2p4f‐ and 2p4p+ as the function of time delay. We explore the sub‐cycle Stark shift phenomenon in NIR fields and its influence on the photon emission process. Our analysis reveals several novel features of the sub‐cycle transient HHG dynamics and spectra, the quantum interference pattern between different multiphoton excitation pathways, and we identify the mechanisms responsible for the observed peak splitting in the photon emission spectra.     

Novel enhanced applications of QSPR models: Temperature dependence of aqueous solubility

A model developed to predict aqueous solubility at different temperatures has been proposed based on quantitative structure–property relationships (QSPR) methodology. The prediction consists of two steps. The first one predicts the value of k parameter in the linear equation , where S_w is the value of solubility and T is the value of temperature. The second step uses Random Forest technique to create high‐efficiency QSPR model. The performance of the model is assessed using cross‐validation and external test set prediction. Predictive capacity of developed model is compared with COSMO‐RS approximation, which has quantum chemical and thermodynamic foundations. The comparison shows slightly better prediction ability for the QSPR model presented in this publication. © 2016 Wiley Periodicals, Inc.     

Non‐relativistic continuous states in arbitrary dimension for a ring‐shaped pseudo‐Coulomb and energy‐dependent potentials

In this research, the non‐relativistic particle scattering has been investigated for an alternative pseudo‐Coulomb potential plus ring‐shaped and an energy‐dependent potentials in D‐dimensional space. The normalized wave functions of continuous states on the k/2π scale are expressed in terms of the hyper‐geometric series, and formula of phase shifts is presented. Analytical properties of the scattering amplitude and thermodynamics properties are discussed. Some of the numerical results of energy levels have been calculated too. Copyright © 2015 John Wiley & Sons, Ltd.     

THE ROLE OF GROUNDWATER‐DEPENDENT ECOSYSTEMS IN GROUNDWATER MANAGEMENT

Ecosystems provide a wide range of services essential for a proper environmental, economic, and social performance. While the estimated global value of ecosystem services in 2014 is very significant, the annual loss of ecosystem services value is alarming. Our paper focuses on groundwater‐dependent ecosystems (GDEs), some very important to society, which are under threat due to groundwater overexploitation. Considering the ecosystem health/status function is essential for sound groundwater regulation policy. The paper assesses the conjunctive management of groundwater and GDEs both in theory and in a relevant case study, using a certain type of an ecosystem health function. The theoretical results demonstrate how the change in the slope values of a general ecosystem health function affects the optimal groundwater management policy. The analysis also suggests a change in groundwater management strategies as a function of the value of the ecosystem. The theoretical findings are corroborated with data from an aquifer in Spain and its associated GDE—the Tablas de Daimiel Wetland. The paper highlights theoretically and empirically the necessity for a better understanding of GDEs behavior. It calls for groundwater regulation to protect these resources.     

Analytical excited state forces for the time-dependent density-functional tight-binding method

An analytical formulation for the geometrical derivatives of excitation energies within the time-dependent density-functional tight-binding (TD-DFTB) method is presented. The derivation is based on the auxiliary functional approach proposed in [Furche and Ahlrichs, J Chem Phys 2002, 117, 7433]. To validate the quality of the potential energy surfaces provided by the method, adiabatic excitation energies, excited state geometries, and harmonic vibrational frequencies were calculated for a test set of molecules in excited states of different symmetry and multiplicity. According to the results, the TD-DFTB scheme surpasses the performance of configuration interaction singles and the random phase approximation but has a lower quality than ab initio time-dependent density-functional theory. As a consequence of the special form of the approximations made in TD-DFTB, the scaling exponent of the method can be reduced to three, similar to the ground state. The low scaling prefactor and the satisfactory accuracy of the method makes TD-DFTB especially suitable for molecular dynamics simulations of dozens of atoms as well as for the computation of luminescence spectra of systems containing hundreds of atoms.     

A variational analytical approach to time dependent flow of oldroyd B fluid in circular tube

In the present investigation the time dependent flow of an Oldroyd fluid B in a horizontal cylindrical pipe is stuided by the variational analytical approach developed by author. The time dependent problem is mathematically reduced to a partial differential equation of third order. Using the improved variational approach due to Kantorovich the partial differential equation can be reduced to a system of ordinary differential equations for different approximations. The ordinary differential equations are solved by the method of the Laplace transform which is led to an analytical form of the solutions. Project supported by TWAS and Chinese Academy of Sciences and the National Science Foundation of China     

New Approximate Model for Nonlinear Adsorption and Concentration Dependent Surface Diffusion in a Single Particle

A new approximate model for nonlinear adsorption (Langmuir model) and concentration dependent surface diffusion (HIO model) in a single particle was derived, based on a parabolic concentration profile assumption for the summation of the gas and adsorbed phases. The surface diffusivity was approximated with the adsorbed phase concentration evaluated at the surface of the particle, as the average of the adsorbed phase concentration, and as the average of the first two approximations. Overall, the approximate model based on the average of the first two approximations compared the best with the exact solution for a wide variety of systems and conditions.     

中子诱发12C反应的理论计算与分析

利用统一的Hauser–Feshbach理论和角动量相关的激子模型,以中子诱发¹²C反应为例,研究了轻核反应的反应机制和轻核反应的特点,并进行了理论计算,同时与实验数据进行了比较.     

HeICl络合物的振动预离解：含时黄金规则波包研究

用含时黄金规则波包法计算了ＨｅＩＣｌｖａｎ ｄｅｒ Ｗａａｌｓ络合物分子的振动了解寿命和离解碎片ＩＣｌ的终转动态分布。并与实验和其他理论计算帮了比较。波包计算所用的总传播时间实际上是解离碎片在振动退激发绝热势能面上的滞留时间。终态相互作用对终转动态分布起着决定性作用。并预言了ＨｅＩＣｌ终转动态分布对振动态的依赖。