Effects of Magnetic Field on the Valence Bond Property of the Double—Quantum—Dot Molecule

The effects of the magnetic field on the valence bond property of the double-quantum-dot molecule are numerically studied by the finite element method and perturbation approach because of the absence of cylindrical symmetry in the horizontally coupled dots.The calculation results show that the energy value of the ground state changes differently from that of the first excited state with increasing magnetic field strength,and they cross under a certain magnetic field.The increasing magnetic field makes the covalent bond state change into an ionic bond state,which agrees qualitatively with experimental results and and makes ionic bond states remain.The oscillator strength of transition between covalent bond states decreases distinctly with the increasing magnetic field strength,when the molecule is irradiated by polarized light.Such a phenomenon is possibly useful for actual applications.     

Effects of Electric Field on the Valence—Bond Property of an Electron in a Quantum—Dot Molecule

The electronic structure of the quantum-dot molecules in an electric field is investigated by the finite element method with the effective mass approximation.The numerical calculation results show that the valence bond of the quantum-dot molecule alternates between covalent bonds and ionic bonds as the electric field increases.The valence-bond property can be reflected by the oscillator strength of the intraband transition.The bound state with the highest energy level in the quantum-dot molecule gradually changes into a quasibound state when the electric field increases.     

Effect of external noise on the dynamical localization of two coupling electrons in quantum dot array

The effect of external noise, which is characterized by an Ornstein--Uhlenbeck process, on the dynamical localization of two coupling electrons in a quantum dot array under the action of an ac electric field is studied. A numerical solution of the stochastic equations is obtained by averaging over stochastic trajectories. The results show that the external noise may destroy the dynamical localization, but the anti-noise capacity of the system is stronger when the two electrons are localized at the ends of the quantum dot array.     

Theoretical study of quantum confined Stark shift in InAs／GaAs quantum dots

The quantum confined Stark effect (QCSE) of the self-assembled InAs/GaAs quantum dots has been investigated theoretically. The ground-state transition energies for quantum dots in the shape of a cube, pyramid or “truncated pyramid” are calculated and analysed. We use a method based on the Green function technique for calculating thestrain in quantum dots and an efficient plane-wave envelope-function technique to determine the ground-state electronic structure of them with different shapes. The symmetry of quantum dots is broken by the effect of strain. So the properties of carriers show different behaviours from the traditional quantum device. Based on these results, we also calculate permanent built-in dipole moments and compare them with recent experimental data. Our results demonstrate that the measured Stark effect in self-assembled InAs/GaAs quantum dot structures can be explained by including linear grading.     

Transition of the True Ground State in a Coupled Three—Layer Quantum Dot

Low-lying states of a vertically coupled three-layer quantum-dot system are studied.Each layer contains one electron,and the tunnelling of electrons between layers is neglected.Effects of the interlayer separation d and the external magnetic field B are evaluated by numerical calculations.In the strong coupling case (i.e.d is small),as in a single dot,transitions of the angular momentum L of the true ground states occur when B increases, whereas in the weak coupling case the transition does not occur and L remains zero.Furthermore,it is found that the variation of d may also induce the L transition.As a result,a phase diagram of L of the true ground state is given in the d-B plane.     

Off—Center D—Centers in a Quantum Dot in the Presence of a Perpendicular Magnetic Fields

We investigate the effect of the position of the donor in quantum dots on the energy spectrum in the presence of a perpendicular magnetic field by using the method of few-body physics,As a function of the magnetic field,we find,when D^- centers are placed sufficiently off-center,discontinuous ground-state transitions which are similar to those found in many-electron parabolic quantum dots.Series of magic numbers of angular momentum which minimize the ground-state electron-electron interaction energy have been discovered.The dependence of the binding energy of the gound-state of the D^- center on the dot radius for a few values of the magnetic field strength is obtained and compared with other results.     

On the binding energies of excitons in polar quantum well structures in a weak electric field

The binding energies of excitons in quantum well structures subjected to an applied uniform electric field by taking into account the exciton longitudinal optical phonon interaction is calculated. The binding energies and corresponding Stark shifts for Ⅲ-Ⅴ and Ⅱ-Ⅵ compound semiconductor quantum well structures have been numerically computed. The results for GaAs/A1GaAs and ZnCdSe/ZnSe quantum wells are given and discussed. Theoretical results show that the exciton-phonon coupling reduces both the exciton binding energies and the Stark shifts by screening the Coulomb interaction. This effect is observable experimentally and cannot be neglected.     

The persistent current in an Aharonov－Bohm ring with a side-coupled quantum dot

We have investigated the persistent current in a mesoscopic ring with a side-coupled quantum dot. The problems are probed by using the one-impurity Anderson Hamiltonian and are treated with the slave boson mean field theory. It is shown that the persistent current in this system has the spin fluctuations, and the charge transfers between the two subsystems are suppressed in the limit of Δ/T_K^0《1. The minimum value of the persistent current for ξ_K/L=5 of the odd parity system provides an opportunity to detect the Kondo screening cloud.     

Quantum entanglement in a two—dimensional ion trap

In this paper,we investigate the quantum entanglement in a two-dimensional ion trap system.we discuss the quantum entanglement between the ion and phonons by using reduced entropy,and that between two degrees of freedom of the vibrational motion along x and y directions by using quantum relative entropy.We discuss also the influence of initial state of the system on the quantum entanglement and the relation between two entanglements in the trapped ion system.     

Surface optical phonon—assisted electron Raman scattering in a semiconductor quantum disc

We have carried out a theoretical calculation of the differential cross section for the electron Raman scattering process associated with the surface optical phonon modes in a semiconductor quantum disc.electron states are considered to be confined within a quantum disc with infinite potential barriers.The optical phonon modes we have adopted are the slab phonon modes by taking into consideration the Frohlich interaction between an electron and a phonon.The selection rules for the Raman process are given.Numerical results and a discussion are also presented for various radii and thicknesses of the disc,and different incident radiation energies.     

Effects of a donor on the bond property of quantum-dot molecules

Within the framework of effective mass approximation, we have calculated the electronic structure of the two laterally coupled quantum dots with a donor by the finite element method. The calculated results show that the bond states of quantum-dot molecules are quite sensitive to the donor positions. By varying the donor position, the transition from covalent to ionic bond state is realized for some electronic states. Some extreme cases are also discussed for comparison.     

价键优选法及其在纳米结构预测与物性研究中的应用

本文论述价键优选法作为一种新颖的理论方法在材料结构预测与物性研究中的应用, 特别是在低维数纳米结构如团簇与纳米线研究中所展示的优势. 价键优选法以原子几何构型和电子云(主要是由费米能级附近的分子轨道组成, 即广义前线轨道)空间分布来合理决定纳米结构的稳定构型的选取. 本文以硅团簇为例说明价键优选法的特点, 以及锂、钠、铍、镁等金属团簇为例说明价键优选法在结构预测与材料 物性随尺寸演化规律研究中的应用, 以锂离子在MoS纳米线中的吸附为例说明价键优选法在储能材料离子传导研究中的应用, 最后总结价键优选法的进一步发展方向. 关键词： 价键优选法 团簇 纳米结构 离子传导     

2D multipartite valence bond states in quantum anti-ferromagnets

A quantum anti-ferromagnetic spin-1 model is characterised on a 2D lattice with the following requirements: (i) The Hamiltonian is made out of nearest neighbour interactions. (ii) It is homogeneous, translational and rotational invariant. (iii) The ground state is a real singlet state of SU(2) (non-chiral). (iv) It has a local spin-1 representation. Along the way to characterise the system, connections with classical statistical mechanics and integrable models are explored. Finally, the relevance of the model in the physics of low dimensional anti-ferromagnetic Mott-Hubbard insulators is discussed.     

Quantum computational capability of a 2D valence bond solid phase

Quantum phases of naturally-occurring systems exhibit distinctive collective phenomena as manifestation of their many-body correlations, in contrast to our persistent technological challenge to engineer at will such strong correlations artificially. Here we show theoretically that quantum correlations exhibited in the 2D valence bond solid phase of a quantum antiferromagnet, modeled by Affleck, Kennedy, Lieb, and Tasaki (AKLT) as a precursor of spin liquids and topological orders, are sufficiently complex yet structured enough to simulate universal quantum computation when every single spin can be measured individually. This unveils that an intrinsic complexity of naturally-occurring 2D quantum systems—which has been a long-standing challenge for traditional computers—could be tamed as a computationally valuable resource, even if we are limited not to create newly entanglement during computation. Our constructive protocol leverages a novel way to herald the correlations suitable for deterministic quantum computation through a random sampling, and may be extensible to other ground states of various 2D valence bond phases beyond the AKLT state.     

咔唑分子拉曼激发虚态的相关研究

根据键极化率与拉曼峰强之间的关系,得到咔唑分子拉曼激发虚态随时间演化的键极化率. 将得到的键极化率的末态与用密度泛函理论得到的基态键电荷密度进行了对比,讨论并分析了拉曼激发虚态键极化率随时间弛豫的特征. 研究表明:咔唑分子在拉曼激发初态时,电子由两个骨架六元环向连通两六元环的连通键上流动,而并非向外围的C–H键上流动. 拉曼激发末态键极化率分布趋势与基态键电荷密度分布很相似,说明激发的电子又流回到分子骨架,即弛豫到基态. 通过对拉曼激发虚态键极化率弛豫过程特征时间的研究,发现连通两六元环的C–C键以及靠近连通键的C–C键的键极化率的弛豫时间较其他键的极化率弛豫时间都长,进一步说明了拉曼激发虚态电子弛豫特征. 这些结果反映了咔唑这类具有连通键的多元环分子在拉曼激发虚态所具有的特征与性质,这对拉曼激发虚态的研究有重要意义. 关键词： 拉曼峰强 键极化率 拉曼激发虚态     

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     

双量子点分子的电子结构

采用推广的LCAO方法和有限元方法计算了两个相同量子点组成的双量子点分子的电子结构,结果表明这种人造分子间的相互作用随两个量子点中心之间距离的变化可实现由共价键向离子键的转变.对于两个不同的量子点组成的双量子点分子,利用有限元方法计算了两个量子点中心之间距离、量子点受限势高度以及量子点半径对这种人造分子的电子结构的影响,定性地说明了Oosterkamp等人的实验现象. 关键词： 量子点分子 电子结构 共价键 离子键     

价键优选法：二、三周期小团簇的理论研究

使用价键优选法，在较小的计算量下，系统地得到了二、三周期元素团簇体系(直到四原子为止)关键结构的性质.还能得到团簇从双原子到四原子的演化过程.对所有团簇的电子结构进行分析，可以理解特定元素的四原子团簇出现T_d立体结构的原因.更加有趣的是，通过较小团簇结合能和对应元素单质宏观性质( 熔点、沸点等)的相应变化关系，能够理解在熔解、沸腾过程中关键结构的作用. 关键词： 价键优选法 团簇关键结构 团簇 第一原理分子动力学 物质性质     

The effect of benzo‐annelation on intermolecular hydrogen bond and proton transfer of 2‐methyl‐3‐hydroxy‐4(1H)‐quinolone in methanol: A TD‐DFT study

Excited‐state intermolecular or intramolecular proton transfer (ESIPT) reaction has important potential applications in biological probes. In this paper, the effect of benzo‐annelation on intermolecular hydrogen bond and proton transfer reaction of the 2‐methyl‐3‐hydroxy‐4(1H)‐quinolone (MQ) dye in methanol solvent is investigated by the density functional theory and time‐dependent density functional theory approaches. Both the primary structure parameters and infrared vibrational spectra analysis of MQ and its benzo‐analogue 2‐methyl‐3‐hydroxy‐4(1H)‐benzo‐quinolone (MBQ) show that the intermolecular hydrogen bond O₁―H₂?O₃ significantly strengthens in the excited state, whereas another intermolecular hydrogen bond O₃―H₄?O₅ weakens slightly. Simulated electron absorption and fluorescence spectra are agreement with the experimental data. The noncovalent interaction analysis displays that the intermolecular hydrogen bonds of MQ are obviously stronger than that of MBQ. Additionally, the energy profile analysis via the proton transfer reaction pathway illustrates that the ESIPT reaction of MBQ is relatively harder than that of MQ. Therefore, the effect of benzo‐annelation of the MQ dye weakens the intermolecular hydrogen bond and relatively inhibits the proton transfer reaction.     

Temporal electronic structures of nonresonant Raman excited virtual states: a case study of ethylene thiourea

An algorithm is employed to elucidate molecular bond polarizabilities of ethylene thiourea including their temporal relaxation from Raman intensities, which provide much information concerning the electronic distribution of nonresonant Raman excited virtual states. The main character of the excited states of ethylene thiourea is that the excited electrons tend to flow to the molecular periphery because of electronic repulsion. It is noted that the bond electronic densities of the ground state can be mapped out by the bond polarizabilities at the final stage of relaxation. The relaxation time is shown to be proportional to the wavelength of the exciting light in agreement with Heisenberg's uncertainty principle, showing that the excitations are indeed not the stationary eigenstates. Copyright © 2007 John Wiley & Sons, Ltd.