半导体反型层中的电子关联和多体波函数

本文运用CBF(correlation basis function) 理论, 由电子间的有效势V_eff_(R) 和电子气的集体振荡行为, 给出准二维电子体系— 半导体反型层中的电子的关联因予U (R), 得到该体系的对关联函数、关联能和多体波函数. 关键词：     

二维电子体系的关联和多体波函数

本文利用二维电子气的集体振荡行为和静态结构因子确定了体系的多体波函数,同时在坐标空间中建立了关联函数g(R)的积分方程,从而给出了一种计算二维电子气的多体波函数、关联函数和关联能的新方法。本方法可保证对任意的r_s关联函数恒为正,避免了其他方法中在r_s较大时出现g(0)<0的不合理结果,并为研究低温下二维电子体系的特殊性质提供了一个合理基础。     

中性孤子的关联函数

本文研究了自旋非简并体系的关联函数,用来讨论了中性孤子(孤子能级上只有一个正自旋电子)的带自旋的关联函数,在Hartree-Fock(HF)近似下求得各种自旋关联函数的图象,并讨论了这些关联函数的性质。 关键词：     

金属表面的电子关联函数(Ⅰ)——Hartree-Fock近似

本文在Hartree-Fock近似下,计算出金属表面的非均匀电子体系的电子关联函数g(r₁,r₂)。 关键词：     

电子关联与二维晶格的不稳定性

本文从电子相互作用的屏蔽库仑势出发,构造了Wannier函数来计算二维不稳定晶格的能带及电子波函数,用相关基函数理论计算了二维非均匀体系的电子关联函数,由此研究了电子关联对二维晶格不稳定性的影响。结果表明,二维体系与一维体系不同,电子相互作用使晶格二聚化减弱。 关键词：     

准一维体系的电子关联函数

对于具有库仑相互作用的准一维电子体系,本文根据电子气的集体振荡行为给出了该体系的多体波函数,并由此求出了准一维体系的电子关联函数g(|z₁₂|)。 关键词：     

准一维体系的电子关联的变分计算

对于具有库仑相互作用的准一维电子体系,本文提出了一种新的模型,得到了准一维体系的电子有效库仑势形式。在相关基函数理论框架下,根据电子气的集体振荡行为,给出该体系的多体波函数,并得到不同密度的电子体系的关联函数和关联能,本文得到的关联函数是恒正的,且满足归一化条件。     

摩擦颗粒体系各向同性压缩过程中的堵塞行为

利用分子动力学方法,模拟了5000个表面轻微摩擦(μ=1×10^-4)的弹性颗粒组成的体系在各向同性压缩过程中的堵塞(jamming)现象,研究了颗粒体系对边壁压强P和对关联函数第一个峰的高度g₁随体积分数φ的变化规律. 结果表明,当体系的体积分数φ大于临界体积分数φ_c时,P(φ)曲线表现出明显的黏滑(stick-slip)行为,法向的力-力关联函数、切向的力-力关联函数和颗粒的位置-位置关联函数同时发生跳变,说明宏观黏滑现象源自内部的力位形和几何构形的调整. 体系在φ缓慢增大过程中得到了不同的堵塞态,随着颗粒粒径的缓慢减小,体系得以松弛(unjamming),实现松弛过程并得到相应的φ_c. 对于不同堵塞态,其边壁压强P与φ-φ_c遵从幂律标度P∝(φ-φ_c)^0.964. 关键词： 堵塞相图 对关联函数 力-力关联函数 标度规律     

二维电子气的关联函数

本文在少粒子体系波函数数值解的基础上讨论了强磁场中二维电子气的二体关联函数.在数值计算的意义上给出了有限集团体系二体关联函数的计算公式. 关键词：     

激发态的相关基函数理论

本文根据相关基函数理论建立了电子相互作用体系的激发态理论。在Chakravarty-Woo方程的基础上,利用泛函展开和卷积近似得到了单粒子激发而引起的电子密度分布和关联函数变化的自洽方程。由多体理论的激发能的定义出发,求得了导电聚合物(考虑了电子相互作用)的能隙公式,在已知的参数下,给出了与实验相符的结果。 关键词：     

Simulation studies of shear viscosity time correlation functions in liquid CS2

The Green—Kubo time correlation function for the shear viscosity in liquid CS₂ has been simulated by molecular dynamics at several thermodynamic state points. The breakdown of this function into its kinetic and potential contributions as well as the cross-term between the two has been performed. Intermolecular interactions were obtained from a three-centre atom—atom (12/6) Lennard-Jones potential model. The time correlation functions for the potential part of the shear viscosity contain component two-, three- and four-body terms that were explicitly evaluated to show that they partially cancel each other at short times but at long times, they exhibit approximately exponential decays with magnitude ratios corresponding to nearly perfect cancellation. In this respect, the correlation functions for CS₂ resemble those of liquid argon. In addition, the microscopic stress tensor was separated into the portions arising from the repulsive and attractive branches of the Lennard-Jones model. This split gives rise to positive autocorrelation functions involving the repulsive and the attractive forces plus a negative cross-correlation function between the two that partially cancels the contributions of the autocorrelation functions. It is argued that the breakdown of the potential part of the shear viscosity into its component parts is helpful in elucidating the role of molecular re-orientation in determining the separate short and long time behaviours of this time correlation function for liquids such as CS₂.     

UO2分子的多体项展式势能函数

采用Gaussian94W程序和相对论有效原子实理论模型优化出UO₂分子稳定构型为线性O—U—O(D_∞h),亚稳定构型为U—O—O(C_∞v),计算出平衡核间距和振动频率.然后根据微观可逆性原则,准确地判断了UO₂分子的离解极限.运用多体项展式理论方法,导出了基态UO₂分子的分析势能函数,绘出其势能面等值图,准确地展现了O—U—O(D_∞h)稳定结构和U—O—O(C_∞v     

On the isotope effect of Tc in squaric acid (H2C4O4)

The phase transition mechanism in squaric acid is reviewed from the viewpoint of the pressure dependence of the O—H—O bond length (2R). The two-dimensional pressure effect on T_c is extracted from the hydrostatic pressure behaviour by taking account of the uniaxial stress applied perpendicular to the layer planes. The result shows that if 2R(H₂SQ) is stretched to 2R(D₂SQ) the phase transition temperature 7^H _c of H₂SQ coincides with T^D _c of D₂SQ. This result supports the suggestion that the phase transition mechanism is of the order-disorder type.     

氧化钒晶体的半导体至金属相变的理论研究

本文利用第一性原理方法研究了金红石相和单斜相VO₂晶体的电子结构和热力学性质.在计算中采用局域密度近似结合Hubbard U模型(LDA+U)描述电子的局域强关联效应,同时也利用微扰密度泛函方法计算了两种相结构的声子谱.计算结果表明V原子3d电子轨道中x²-y²轨道能级分裂决定了VO₂晶体在不同相结构下的金属和绝缘体特性.零温状态方程计算揭示了在68 GPa时可以发生从单斜结构 关键词： 2')" href="#">VO₂ 相变 第一性原理     

时间滞后对全球温度场关联性的影响

基于美国国家环境预报中心/美国国家大气研究中心以及欧洲中期天气预报中心发布的再分析资料,构建了考虑时间滞后情况下的全球温度场关联矩阵,分析了时间滞后对全球温度场关联性时空特征的影响.结果表明:随着滞后时间的增加,全球温度场的关联性总体呈逐渐减弱的趋势,但对应不同的滞后时间其规律也不同,在滞后1—30 d的情况下,可根据全球平均关联系数C_glb的下降 关键词： 温度场 关联矩阵 时间滞后     

Velocity distribution of plasma electrons in the negative H2- and He-glow with superimposed longitudinal magnetic field

The negative glow plasma has been found nearly field free in axial direction. Therefore plasma electrons in the stationary glow can thermalize down to the temperature of the neutral gas, whenever their diffusion—and recombination—lifetime is high enough. Applying Boltzmann's equation to this problem, the conditions of thermalization of plasma electrons are derived as a function of the outer parameters of the plasma: vessel diameter 2R, neutral gas pressurep and longitudinal magnetic fieldB. — If plasma electrons have a too short diffusion—and recombination—lifetime to be in thermal equilibrium with the neutral gas, the electron energy increases. For this case the distribution function of plasma electrons is derived using Boltzmann's equation. Approximating the calculated energy distribution by a Maxwellian distribution function, the electron temperature in the glow is obtained as a function of the parameters:R, p, B. OurT _e -measurements carried out in the H₂- and He-glows of different tube diameters, neutral gas pressures and magnetic fields agree closely with the theoretical results. TheT _e -measurements have been performed with Langmuir probes and by the method of reversal of the radial ambipolar electric field in a longitudinal magnetic field.     

On the perturbation-variational calculation of the nuclear spin-spin coupling in HD

The I.R. and Raman bandwidths of the v(≡C-H) and v(C≡C) stretching modes of 1-hexyne and 1-decyne have been measured in dilute solutions in n C₇H₁₆ and CCl₄ as a function of temperature. The I.R. spectrum is used, by comparison with the Raman spectrum, to verify the generally assumed absence of correlation between the rotational and vibrational relaxations. The important experimental findings is the opposite effect of temperature on the isotropic Raman linewidths of the two modes. The v(≡C-H) mode broadens with decreasing temperature and this is interpreted in a qualitative way by the isolated binary collision model of Fisher and Laubereau and the hydrodynamic model of Oxtoby. On the contrary, these models are unable to interpret the linewidth of the v(C≡C) mode. A possible explanation lies in an intramolecular energy relaxation between Fermi resonance levels. Finally, application of the Kubo stochastic line shape theory to the vibrational correlation function of the v(≡C-H) mode shows that the modulation is fast in n C₇H₁₆ specially at high temperature and intermediate between fast and slow limits in CCl₄.     

基于矩阵理论的全球温度资料的尺度性研究

采用1948—2005年NCEP/NCAR全球温度资料构建温度关联矩阵,研究表明：为了滤除关联“噪声”,采用信度为001的统计检验是比较合适的.对日温度序列做step=5d,10d,…的滑动平均继而构建关联矩阵发现：365—730d可能是温度场时间尺度上的一个转折点;全球平均关联系数C_global的总体变化趋势是随step的增加而增大,但趋势逐渐变缓;相关系数绝对值大于03的正负强关联点对数也随之增加;位于赤道东太平洋海域的正关联中心（区域Ⅰ）（1625°W—775°E,75°N—125°S）和位于北太平洋海域的负关联中心（区域Ⅱ）（1575°W—325°E,275°—475°N ）是值得重点关注的两个区域,二者之间存在较强的负相关;取长度为10 a滑动窗口研究C_global随时间的演变特征发现,C_global在1981—1987a之间发生了明显的跃变,并且这一跃变可能是年代际尺度上的行为;区域Ⅰ和Ⅱ对这一跃变也有清晰的反映,区域Ⅱ的跃变略滞后于区域Ⅰ;与此同时北太平洋海域关联系数的最小值点随时间演变还出现了明显的“位移”. 关键词： 温度场 关联矩阵 时间尺度 跃变     

Subband properties of the strong coupling s—d model from the lowest six momenta

The lowest six momenta of the spectral function of the single-band s—d model in the low electron-concentration limit are expressed in terms of spin correlation functions. Using them, nontrivial information on electron quasiparticle subbands in the strong scattering régime is deduced. The temperature dependence and overall form of the spectrum is discussed. Comparison with experiment on CdCr₂Se₄ is made.