团簇的第一原理分子动力学计算研究：价键优选法

根据团簇价键结构的特点，结合第一原理分子动力学模拟，提出价键优选法；可以在有限的 计算量之下，得到其可计算的最大团簇体系Xm的性质，以及所有团簇Xi(i关键词： 价键优选法 团簇 第一原理分子动力学 Jahn_Teller效应 Rennet_Teller效应     

一道课本习题的发散思维探究

高中数学教材中的习题经过精选,具有很强的代表性．它是训练学生思维、启迪学生掌握数学思想、通晓数学方法,从而增强分析问题和解决问题能力的重要载体．在教学中灵活运用教材中的习题,进行类比引申、迁移拓广,对增强学生自主学习的意识,激发学生学习动机,培养学生数学地提出新的问题,有效巩固基础知识,发展学生的数学能力,无疑将起到巨大的促进作用．     

Ultrahigh-Pressure Equation of State for Copper at 0K

Based on the first-principles all-electron full-potential augmented-plane-wave plus local orbital method, an equation of state （EOS） at OK for copper up to 10000 GPa （10^8 bar） is presented. Our recommended EOS is in good agreement with the available experimental data. Furthermore, the agreement between theoretical EOS of hcp and fcc lattices at extremely compressed condition sets the foundation of spherical atom models for high density and high temperate plasmas.     

Interesting Features of n2D Rydberg Series Fine-Structure Splittings along the Sodium-Like Isoelectronic Sequence

Using a simplified multi-configuration Dirac-Fock （SMCDF） scheme based on the multi-configuration Dirac-Fock （MCDF） theory, we study the systematic variations of the fine-structure splittings of n^2 D3/2,5/2 Rydberg series along the sodium-like isoelectronic sequence, i.e. the fine-structure orderings vary with increasing atomic number Z. The competition between the spin-orbit interactions and the exchange interactions due to relativistic effects of the nd orbital wavefunctions well explain such variations. Furthermore, the effect of Breit interactions which plays the secondary role is studied.     

Recombination Process of Hydrogen Molecular Ions： An Application of Time-Dependent Wave Packet Dynamics Method

We present our studies of recombination processes of H^2＋, HD^＋ and D^＋2 with high-energy electrons based on a time-dependent wave packet dynamics method. The final vibrational distributions of the products （H2, HD and D2） have been studied. The isotope effects of the final vibrational distributions and their dependence on initial states are elucidated. The study of the final vibrational distributions is relevant to the infrared gas laser researches.     

A Theoretical Study of Clusters： Realizing Differences between the Second-Row and the Third-Row Elements

Based on the characteristics of valence bonds and the first-principle molecular dynamics simulation we present an optimum valence bond scheme to study properties of important critical clusters with limited computational effort. The differences between the second-row and the third-row elements belonging to the same families can be understood by examining electronic structures and geometric structures even for small size clusters.     

Effect of Electron Correlations and Breit Interactions on Ground-State Fine-Structures along the Nitrogen-Like Isoelectronic Sequence

The accurate atomic data of nitrogen and nitrogen-like ions have an importance role in fusion plasma studies and astrophysics studies. The precise calculation of fine-structures is required to obtain such atomic data. Along the whole nitrogen isoelectronic sequence, the contributions of the electron correlations, the Breit interactions and the quantum electrodynamics corrections oi1 the ground-state fine-structures are elucidated. When Z is low, the electron correlations are important, and the Breit interactions, which cannot be neglected cause interesting anomalous fine-structure splittings. When Z is high, the electron correlations are less important, and the Breit interactions are important in addition to spin-orbit interactions for precise calculations.     

Theoretical Study of Relativistic Retardation Effects： the Abnormal Fine Structure of OⅡ

Using multi-configuration Dirac-Fock and relativistic configuration interaction methods with high-order corrections, we report our precise calculation results of the fine-structure energy levels of the ground-state configuration of OⅡ（1s^22s^22p^3）. Our calculated fine-structure splittings of ^2D3/2,5/2 and ^2p1/2,3/2 are abnormal We elucidate that the transverse （Breit） interaction, i.e. relativistic retardation effect, plays an important role for the abnormal fine-structure splittings. Our calculation results are in good agreement with experimental measurements.     

An Optimum Scheme to Generate Entangled Photon Pairs

An optimum scheme is proposed to generate a strong entangled photon-pair light source by combining two incident laser lights. Such entangled photon source should have various potential applications in many fields such as quantum metrology, quantum information, and quantum lithography, etc.     

Fine-Structure Splittings of Nitrogen Isoelectronic Sequence： Competitions among Spin-Orbit Interactions, Breit Interactions and Electron Correlations

Using the multi-configuration Dirac-Fock self-consistent field method and the relativistic configuration interaction method with quantum-electrodynamics corrections performed by the GRASP code, we calculate the fine-structure energy levels of the ground-state configuration （1s^22s^22p^3） of the nitrogen isoelectronic sequence, according to the L-S coupling scheme with atomic number Z up to 22. Based on the calculated results, we elucidate the mechanism of the orderings of fine-structure energy levels of 2^ D3/2,5/2 and 2^P1/2,3/2 respectively, i.e. for 2^D3/2,5/2 orderings, the competition between the spin-orbit interactions and the Breit interactions; for 2^P1/2,3/2 orderings, the electron correlations, especially the electron correlations owing to the 2p^5 configuration interactions.