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：     

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：     

海森伯铁磁系统的总能量

对于海森伯铁磁系统,利用多体格林函数方法,在无规相近似下,并且考虑到关联函数〈S⁺S^-〉时,得到对于任意自旋S普遍适用的总能量的表达式.对于三维和二维的情况给出了计算结果.得到的总能量的数值低于没有考虑关联函数时的数值. 关键词： 海森伯模型 铁磁系统 总能量 关联函数     

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：     

自由膨胀准二维玻色-爱因斯坦凝聚中的密度-密度关联

利用Madelung变换, 考虑密度和相位涨落, 给出了准二维玻色-爱因斯坦凝聚体的有效拉格朗日密度函数和波函数量子涨落的算符化表示, 计算了凝聚体在去除约束势场自由膨胀时两点之间的密度-密度关联函数, 结果表明在长波极限下, 两点之间的密度关联函数正比于波数k, 而在短波极限下, 密度关联函数趋近于一个常数. 关键词： 玻色-爱因斯坦凝聚 量子涨落 密度关联     

二维和三维氢分子中原子间的电子关联的比较

讨论了非正交基（类氢原子的１ｓ态）和正交基下，二维和三维氢分子的基态波函数中，反映原子间电子关联大小的离子键成分与共价键成分的权重之比η随核间距Ｒ的变化情况，分析了两种基下存在差别的原因，认为正交基下反映的情况更为客观，并得出二维氢分子中原子间的电子关联明显强于三维氢分子中原子间的电子关联这一重要结论。     

二模非线性增光子热态的非经典特性

本文从非线性囚禁离子Jaynes-Cummings模型出发,研究了非线性参数对囚禁离子沿两个正交方向的振动模式之间的互相关函数的影响.采用理论分析和数值计算相结合的方法,分析了二维非线性增光子热态的互相关函数.结果表明,在低温下,二维非线性增光子热态呈现关联效应.随着温度的增加和非线性参数的增大,两模式之间的关联效应减弱.当温度大于时,两模式之间呈现反关联效应.     

基于投影纠缠对态算法优化的研究

二维强关联电子量子格点系统的投影纠缠对态(PEPS)算法是数值计算领域中研究二维强关联电子量子格点系统最为重要的张量网络算法.基于PEPS算法研究二维量子XYX模型与二维量子Ising模型,本文对PEPS算法进行了一些优化和改进研究,这些优化和改进主要体现在如何进行PEPS张量的更新与如何进行物理观测量的计算这两个方面,从而可以大大提高计算资源的利用.因而优化和改进后的PEPS算法可为研究热力学极限下的二维强关联电子量子格点系统的量子相变和量子临界现象提供一种更有效的强大的工具.     

正则形式的SU（N）规范理论的约束关联动力学（Ⅲ）等时关联Green函数的运动方程与二体关联近似

把多时关联Ｇｒｅｅｎ函数的运动方程转变成等时关联Ｇｒｅｅｎ函数的运动方程，其中包括夸克和胶子的密度矩阵的运动方程以及顶角函数的运动方程．在二体关联截断近似下，给出运动方程、高斯定律和Ｗａｒｄ恒等式的明显表达式．     

交叉色关联噪声驱动的单模激光系统统计性质研究

采用交叉色关联的加性色噪声和乘性色噪声驱动的单模激光立方模型,通过诺维科夫理论和福克斯近似以及斯特拉托诺维奇近似,得到反映激光统计性质的强度关联函数C的表达式;研究关联时间τ、净增益系数a₀和交叉关联强度λ对强度关联函数C的影响.数值模拟发现,在阈值以上（a₀>0）时,关联函数C随关联时间τ的增大而增大;在阈值以下（a₀<0）时,关联函数C随关联时间τ的增大而减小.无论在阈值以上还是阈值以下,关联函数C均随交叉关联强度λ的增大而减小.在C-a₀曲线上存在单峰. 关键词： 单模激光 交叉关联 强度涨落 强度关联函数     

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子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：     

Correlation energies of many-body complexes in biased InAs/GaAs quantum dots

The aim of this work is to analyze theoretically the correlation energies for neutral, positively, negatively charged exciton and bi-exciton. So, we propose a model consistent with experimental observations that is small InAs truncated pyramids with circular base lying on wetting layer, both buried into GaAs matrix.In a first step and in contrast to other works, we are able to evaluate coulombic interactions between electron and hole, two electrons and two holes by perturbative method at the second order. In a second step, the correlation energies of many-body complexes X, X^-, X⁺ and XX are investigated as a function of quantum dots basis radius r_c and the applied electric field.Our main goal is to provide realistic estimation for the correlation energies of excitons, charged excitons and bi-excitons while retaining at the same time a transparent formalism, which could easily be transposed to structures of actual interest.The present work provides evidence of the stability of excitons, charged excitons and bi-excitons in InAs/GaAs quantum dots. Calculated correlation energies of many-body complexes are consistent with those reported by recent photoluminescence measurements.     

Correlation between impurity binding energies and heat of formation of alloys

We survey recent hyperfine-interaction measurements of the binding energies E_B between two different impurities in dilute ternary alloys of iron, copper, silver and gold. The binding energies are related to the heat of formation of the corresponding alloys. A significant correlation between these two quantities is found.     

Calculation of the out of plane dynamical correlation for TMMC

The out of plane dynamical correlation function for the one dimensional easy plane antiferromagnet is calculated at low temperatures using a diagramatic expansion for the temperature dependent Green function. The calculation is applied to the compound (CH₃)₄NM _n Cl₃ (TMMC).     

The surface critical exponent η⊥ in the two dimensional Ising model

The asymptotic decay of the two point diagonal correlation function «σ₀₀σ_NNå ～ N-(d-2)-η at T_c is analysed in the two dimensional Ising model with boundaries. The scaling estimate $\text{η⊥ =}\text{5}\text{8}$ is confirmed by rigorous calculations.     

Donor electron in a quantum well under the influence of an electric field

The ionization energies and the polarizabilities of a donor in an isolated well of a quasi two dimensional (Q2D) GaAs/Ga_1−x Al _x As heterostructure have been obtained for different well widths including electron-lattice coupling. A wave function that properly reduces to the hydrogenic function in the limiting case has been used. For fields of the order of 10⁵ V/m, the ionization energies decrease slightly with electric fields for all well widths (10 nm to 50 nm) studied. Also for a given electric field, as the well width increases, the ionization energy decreases. For fields of the order of 10⁷ V/m and for smaller well widths (<10 nm), the ionization energy generally increases with electric field. The results also show that for electric fields of this order, no donor bound state associated with the lowest subband is possible for well widths greater than 20 nm. The polarizabilities estimated using the expression for the dipole operator show that as the well width increases, the polarizability values also increase and do not show any abnormal behaviour.     

The correcting method for the estimation of correlation energies of MF2 (M = Be,Mg, Ca) set molecules

The intrapair and interpair correlation energies of MF₂ (M = Be, Mg, Ca) set molecules are calculated and analysed, and the transferability of inner core correlation effects of M^δ+ are investigated. A detailed analysis of the comparison of correlation energies of neutral atoms with their corresponding ions of M^δ+ and F^δ/2 is given in terms of the correlation contribution of this component. The study reveals that the total correlation energy of MF₂ molecules can be obtained by summing the correlation contributions of M^δ+ and two Fδ-/2 components. This simple estimation method does shed light on the importance of searching useful means for the calculation of electron correlation energy for large biological systems.     

Systematics of neutron emission probabilities from delayed neutron precursors

A simple correlation based on the gross theory ofβ-decay is derived between the neutron emission probabilitiesP _n of delayed neutron precursors, theirβ-decay energies and the neutron binding energies of the daughter nuclei. The correlation is shown to be valid for delayed neutron precursors among the fission products. TheP _n-values of several expected but still unidentified neutron precursors are estimated together with their contributions to the delayed neutron groups in thermal-neutron induced fission of²³⁵U. Some aspects of theβ-strength function for transitions into highly excited states are discussed.     

Study of correlation effects on stability of many-body complexes in III–V nitride quantum dots

The aim of this work is to analyze theoretically the correlation energies, for neutral, positive and negative excitons and bi-excitons in the III–V nitride In_xGa_1−xN/GaN quantum dot; where x=17.5% denotes the indium concentration. So, we propose a model consistent with experimental observations that is small In_xGa_1−xN truncated pyramids with circular base lying on wetting layer, both buried into GaN matrix. The correlation energies of many-body complexes X, X⁻, X⁺ and XX are investigated as a function of the quantum dot radius r_c and the intrinsic electric field.     

Highly accurate excited-state energies from direct computation of the 2-electron reduced density matrix by the anti-Hermitian contracted Schrödinger equation

ABSTRACT

Directly solving for the 2-electron reduced density matrix (2-RDM) via the anti-Hermitian contracted Schrödinger equation (ACSE) enables computations for excited states energies without the N-electron wave function. Of particular interest are excitations and dissociation curves that exhibit strong multi-reference correlation effects. The ground and excited states of the molecules HF, H₂O, and N₂ are examined at both equilibrium and non-equilibrium geometries to compare the ability of the ACSE and widely used ab initio techniques to treat strong multi-reference electron correlation. Calculations are performed with double-ζ basis sets for calibration with full configuration interaction (FCI). Multi-reference second-order perturbation theory (MRPT2) and the ACSE both provide qualitative precision with respect to FCI data, although the ACSE's capability to include higher order correlation effects permits near-FCI accuracy for ground and excited states and excitation energies.