二维、三维无限深环形势阱中波函数的求解与可视化

利用分离变量法对二维以及三维无限深环形势阱的薛定谔方程求解，径向方向波函数的本征值由贝塞尔函数的交叉乘积组合零点确定.对于三维的情况，可以求得基态波函数的解析解，而激发态的波函数则由数值方法给出其径向的概率密度分布.对于二维的无限深环形势阱，基态以及激发态的径向概率密度分布均通过数值方法给出.     

连续态波函数归一化问题及其完备性检验

本文探讨了连续态波函数归一化问题,给出了正确、有效的归一化算法.采用改进的Numerov格式计算氢原子的连续态波函数,并利用基矢完备性条件对此进行了检验.利用最小二乘法,分别得出了束缚态部分和及连续态部分积分的渐近函数形式.并由此采用积分处理方法得到了余项的近似计算结果.     

二维氢原子径向方程的两种解法

本文利用两种方法求解二维氢原子的径向方程：一是升降算符法，由所定义的关于量子数ｍ的升降算符，给出了径向波函数之间的递推公式，求出了二维氢原子的能级和径向波函数的表达式；二是通过与三维氢原子径向方程的类比，在三维氢原子径向波函数的基础上，直接给出了二维氢原子径向波函数的一般表示式．两种解法所得结果完全一致．     

PuH2分子电子结构的DVM研究

关于钚的氢化物的分子结构和分子光谱公开解密的资料与数据甚少.基于密度泛函理论的全数值自洽场计算方法——离散变分方法(DVM)，数值解相对论的Dirac方程，在自由的钚原子和氢原子波函数的数值基及原子能级基础上计算了全电子的PuH2分子电子结构.得到PuH2分子基态最佳参数为键长Pu—H=0208617nm，键角θ°(H—H)=115.011°，轨道总能量为-19838.6630 a.u.，费米能级EF=-12.571eV. 比较了冻芯与非冻芯全电子计算结果.     

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。     

InAlN/GaN异质结二维电子气波函数的变分法研究

使用变分法推导了InAlN/GaN异质结二维电子气波函数和基态能级的解析表达式,并讨论了InAlN/GaN异质结结构参数对二维电子气电学特性的影响.在假设二维电子气来源于表面态的前提下,使用了一个包含两个变分参数的尝试波函数推导电子总能量期望值,并通过寻找能量期望极小值确定变分参数.计算结果显示,二维电子气面密度随InAlN厚度的增大而增大,且理论结果与实验结果一致.二维电子气面密度增大抬高了基态能级与费米能级,并保持二者之差增大以容纳更多电子.InAlN/GaN界面处的极化强度失配随着In组分增大而减弱,二维电子气面密度随之减小,并导致基态能级与费米能级减小.所建立的模型能够解释InAlN/GaN异质结二维电子气的部分电学行为,并为电子输运与光学跃迁的研究提供了解析表达式.     

动量表象中氢原子径向函数的完备集

利用高级超越函数的一些性质,得到了超几何函数的一个展开关系式,得到了动量表象中氢原子径向波函数的完备集。     

双电子二维量子点基态能量的计算

分别利用微扰法、精确的对角化方法和变分法计算了双电子二维量子点的基态能量,与早期无约束的哈特利-福克研究结果比较,发现三参量的变分波函数是基态的极好表征.     

基于狭义相对论的氢原子基态能量分析

基于狭义相对论的基本观点,在Bohr-Sommerfeld量子理论的基础上研究了氢原子的基态能量,得到了一个计算氢原子基态能量的公式.结果表明,计算推导出的氢原子基态能量与氢原子的狄拉克精细结构基态能量符合得非常好,研究结果对人们进一步认识氢原子的内部结构具有重要的意义.     

内陷在C60中的氢原子的性质

在短程球形势阱的模型下,运用线性变分法并采用B-样条作为展开基函数计算了内陷于C60几何中心的氢原子能谱和波函数,并计算了势阱深度对能谱的影响,详细讨论了内陷氢原子表现出的一系列特殊性质,从而对低维半导体材料性能的研究提供了有效的数据;同时这一工作也表明,用线性变分法结合B-样条函数在处理这类问题时是非常有效的。     

Nonequilibrium photo dynamics of low-dimensional strongly correlated electron systems

One of the outstanding contemporary challenges in condensed matter physics is to understand the dynamics of interacting quantum systems exposed to an external perturbation. We theoretically examine nonequilibrium photo dynamics and its interplay of charge, spin, and lattice degrees of freedom on a Hubbard-Holstein chain in one dimension and a t-J-Holstein square lattice in two dimensions. In the chain, performing dynamical density-matrix renormalization group calculations, we find that many phonons generated dynamically after photo irradiation in Mott insulators cause initial relaxation process. On the other hand, in the square lattice with model parameters as relevant for cuprates, a Lanczos-type exact diagonalization calculation shows that the majority of absorbed energy flows into spin subsystem rather than phonon subsystem.     

Condensates of p-wave pairs are exact solutions for rotating two-component Bose gases

We derive exact analytical results for the wave functions and energies of harmonically trapped two-component Bose-Einstein condensates with weakly repulsive interactions under rotation. The isospin symmetric wave functions are universal and do not depend on the matrix elements of the two-body interaction. The comparison with the results from numerical diagonalization shows that the ground state and low-lying excitations consist of condensates of p-wave pairs for repulsive contact interactions, Coulomb interactions, and the repulsive interactions between aligned dipoles.     

Scaled Schrödinger equation and the exact wave function

We propose the scaled Schr?dinger equation and the related principles, and construct a general method of calculating the exact wave functions of atoms and molecules in analytical forms. The nuclear and electron singularity problems no longer occur. Test applications to hydrogen atom, helium atom, and hydrogen molecule are satisfactory, implying a high potentiality of the proposed method.     

Series expansion analysis of a tetrahedral cluster spin chain

Using analytical series expansion by continuous unitary transformations we study the magnetic properties of a frustrated tetrahedral spin- chain. Starting from the limit of isolated tetrahedra we analyze the evolution of the ground state energy and the elementary triplet dispersion as a function of the inter-tetrahedral coupling. The quantum phase diagram is evaluated and is shown to incorporate a singlet product, a dimer, and a Haldane phase. Comparison of our results with those from several other techniques, such as density matrix renormalization group, exact diagonalization, bond-operator theory and other numerical series expansion are provided and convincing agreement is found.     

Effect of electron correlation on positronium formation in positron-helium scattering

A three-parameter correlated wave function for the helium ground state is used to study the scattering reaction , where Ps stands for positronium atom. An exact analytical expression is constructed for the first Born scattering amplitude for Ps formation from helium. Based on this numerical results are presented for both differential and total cross-sections. It is demonstrated that the inner electronic correlation of the target atom plays a crucial role in explaining the discrepency between theory and experiment. Received: 9 April 1998 / Revised: 29 September 1998 / Accepted: 19 October 1998     

Exact ground states of the extended Hubbard model on the Kagomé lattice

We discuss the exact plaquette-ordered ground states of the generalized Hubbard model on the Kagomé lattice for several fillings, by constructing the Hamiltonian as a sum of products of projection operators for up and down spin sectors. The obtained exact ground states are interpreted as Néel ordered states on the bond-located electrons. We determine several parameter regions of the exact ground states, and calculate the entanglement entropy. We examine the above results by numerical calculations based on exact diagonalization and density-matrix renormalization group methods.     

A negatively charged exciton in a quantum disc

The properties of the bound states of the negatively charged exciton X⁻ in a quantum disc with a confined parabolic potential are studied using exact diagonalization techniques. The binding energy spectra of the ground state and the first excited state are calculated as a function of the confinement strength and the effective electron-to-hole mass ratio. The results we have obtained show that the binding energies are closely correlated to the strength of the confinement potential and the effective electron-to-hole mass ratio.     

Influence of quantum transitions in the continuum on ionization of atoms in strong fields

The tight-binding method is used to analyze the ionization of a hydrogenlike atom by an intense monochromatic laser field. The orthogonal and normalized basis in which the solution of the time-dependent Schrödinger equation is expanded contains unperturbed wave functions of the discrete spectrum and generalized Coulomb wave functions of the continuum. In the solution of the coupled equations we make use of the fact that the bound-free and free-free transitions are efficient in different regions of complex time. Simplified equations are constructed and investigated. Results of calculations for ionization of a hydrogen atom from its ground state and of the energy distribution of the electrons in strong and superstrong linearly polarized fields are presented. It is shown that in this case the ground state decays completely, and free-free transitions play a defining role in the dynamics of the process. It is established that the total probability of population of the upper Rydberg states abutting the continuum does not exceed 0.05. The range of applicability of the approach is discussed. A comparison with numerical results obtained by other authors is given.     

Effect of frustration on spin-wave excitation spectra and ground-state properties of the quasi-one-dimensional antiferromagnetic chain with asymmetrical sublattices

We investigate the effect of frustration on spin-wave excitation spectra and the properties of the quasi-one-dimensional Heisenberg chain using a spin-wave-wave analysis, the exact diagonalization method and the density matrix renormalization group method. The results show that frustration can cause the softening of the acoustic excitation spectrum ω₃, as well as the hardening of the optical excitation spectrum ω₁. As a function of the frustration parameter α, the phase diagram exhibits a ferromagnetic phase, a narrow canted phase and a singlet phase. The results obtained from numerical methods show that the spin gap obviously opens and the tetramer-dimer state dominates the properties of the ground state in the singlet phase.