Interaction of a bubble and a bubble cluster in an ultrasonic field

Using an appropriate approximation, we have formulated the interacting equation of multi-bubble motion for a system of a single bubble and a spherical bubble cluster. The behavior of the bubbles is observed in coupled and uncoupled states. The oscillation of bubbles inside the cluster is in a coupled state. The numerical simulation demonstrates that the secondary Bjerknes force can be influenced by the number density, initial radius, distance, driving frequency, and amplitude of ultrasound. However, if a bubble approaches a bubble cluster of the same initial radii, coupled oscillation would be induced and a repulsive force is evoked, which may be the reason why the bubble cluster can exist steadily. With the increment of the number density of the bubble cluster, a secondary Bjerknes force acting on the bubbles inside the cluster decreases due to the strong suppression of the coupled bubbles. It is shown that there may be an optimal number density for a bubble cluster which can generate an optimal cavitation effect in liquid for a stable driving ultrasound.     

Multiqubit Nonlocal Operation and Physical Implementation

We propose a scheme of preparing four-atom cluster states in thermal cavity. Four two-level atoms, three thermal cavities and classical field are used in the scheme. Compared with previous schemes, the scheme can be generalized to n-atom cluster states and the successful probability can be 100%, which the system of the photon can never reach. In addition, the system is insensitive to cavity decay and the thermal field. Using the four-atom cluster state, we also propose a simpler scheme for remote controlled not gate （CNOT）, in which we detect the separate states instead of the joint-Bell states measurement.     

Efficient Scheme for Greenberger-Horne-Zeilinger State and Cluster State with Trapped Ions

We propose a scheme to generate the Greenberger-Horne-Zeilinger （GHZ） states and the cluster states of many trapped ions. In the scheme, the ion is illuminated by a single laser tuned to the first lower vibrational sideband. The scheme only requires resonant interactions. Thus the scheme is very simple and the quantum dynamics operation can be realized at a high speed, which is important in view of decoherence.     

Cluster-state preparation in thermal cavities without single-qubit operation

A potential scheme is proposed for generating cluster states of many atoms in cavity quantum electradynamics （QED）, in which an unorthodox encoding is employed with the ground state being qubit [0〉 while two closely spaced upper states being qubit ｜1〉. Throughout the scheme the cavities can be in thermal states but axe only virtually excited. We show how to create the cluster states by performing a two-step hut no single-qubit operation. Discussion is also carried out on the experimental feasibility of our scheme.     

Preparation of the four-qubit cluster states in cavity QED and the trapped-ion system

This paper proposes a simple scheme to generate a four-atom entangled cluster state in cavity quantum electrodynamics.With the assistantce of a strong classical field the cavity is only virtually excited and no quantum information will be transferred from the atoms to the cavity during the preparation for a four-atom entangled cluster state,and thus the scheme is insensitive to the cavity field states and cavity decay.Assuming that deviation of laser intensity is 0.01 and that of simultaneity for the interaction is 0.01,it shows that the fidelity of the resulting four-atom entangled cluster state is about 0.9886.The scheme can also be used to generate a four-ion entangled cluster state in a hot trapped-ion system.Assuming that deviation of laser intensity is 0.01,it shows that the fidelity of the resulting four-ion entangled cluster state is about 0.9990.Experimental feasibility for achieving this scheme is also discussed.     

One-Step Generation of Cluster States Assisted by a Strong Driving Classical Field in Cavity Quantum Electrodynamics

We propose a scheme for one-step generation of cluster states with atoms sent through a thermal cavity with strong classical driving field, based on the resonant atom-cavity interaction so that the operating time is sharply short, which is important in the view of decoherence.     

Teleportation of arbitrary unknown two-atom statewith cluster state via thermal cavity

This paper proposes a scheme for implementing the teleportation of an arbitrary unknown two-atom state by using a cluster state of four identical 2-level atoms as quantum channel in a thermal cavity. The two distinct advantages of the present scheme are： （i） The discrimination of 16 orthonormal cluster states in the standard teleportation protocol is transformed into the discrimination of single-atom states. Consequently, the discrimination difficulty of states is degraded. （ii） The scheme is insensitive to the cavity field state and the cavity decay for the thermal cavity is only virtually excited when atoms interact with it. Thus, the scheme is more feasible.     

Isomers of the Cu5 cluster: a density function theory study

In this work,a systematic study of some possible isomer structures of the Cu 5 cluster obtained from density functional theory methods is presented.The polarisation and pseudopotential basis sets are employed in the calculations.The results show that the binding energies,frequencies,coordination numbers and average bond lengths are in reasonable agreement with reported experimental data.Moreover,four isomers of the Cu 5 cluster are obtained according to calculations,in which the most stable configuration is the planar structure.Meanwhile,two three-dimensional structures of the Cu 5 cluster are obtained in this work,which might be valuable for further theoretical and experimental studies.In addition,our study proves the possibility of the isomer structures of the Cu 5 cluster.     

Schemes for Generating Cluster States via Cavity Systems

We propose a scheme for generating an N-atom cluster state via cavity quantum electrodynamics （ CQED）. In our scheme, there is no transfer of quantum information between the atoms and the cavity, i.e., the cavity is always in the vacuum state, so the cavity decay can be suppressed. Also, the generated cluster state is the entanglement of the ground states, so the atomic spontaneous emission can be avoided. Therefore, the cluster state generated in our scheme has a longer lifetime. Furthermore, the requirement on the quality factor of the cavity greatly loosened for the cavity is only virtually excited.     

Generation of Atomic Cluster State via Adiabatic Evolution of Dark Eigenstates

We propose a scheme to generate atomic cluster states of arbitrary configuration in the cavity quantum electrodynamics （QED） system. The process is achieved via adiabatic evolution of dark states, which only requires adiabatically increasing or decreasing Rabi frequencies of laser. Thus it allows the robust implementation of entanglement against certain types of errors. Our scheme is relatively decoherence-free in the sense that excited atomic states are never populated and excited cavity photon states can be made negligible in certain conditions.     

铝中单空位正电子态的完全自洽计算

从第一性原理和两分量密度泛函理论出发,应用离散变分法和嵌入集团模型,计算了铝中单空位的正电子态。分析了外部晶格势场、集团大小和芯冻结近似对固体中正电子分布、正电子湮没特性的影响。同时讨论了完全自洽方法和简单方法对固体中正电子态计算的影响。 关键词：     

四碘甲状腺素团簇结构与光谱性质的密度泛函理论研究

在B3LYP/Lanl2mb基组水平上,利用密度泛函理论(DFT)优化了四碘甲状腺素团簇的几何结构.基于该团簇的几何结构下,其吸收和发射光谱的研究使用相同的基组水平并采用极化连续介质模型(PCM)下用含时密度泛函理论(TDDFT).研究结果表明,优化所得甲状腺素团簇的几何结构对称性为C_1;在基态稳定结构基础上,得出其输运性质,即甲状腺素团簇为p型输运材料;通过含时密度泛函理论,在优化好的基态结构基础上,又计算了它的溶剂效应,进一步得出该分子在水溶剂中的吸收光谱和发射光谱特性.     

三碘甲状腺素团簇结构与光谱性质的密度泛函理论研究

我们利用密度泛函理论(DFT)，在B3LYP/Lan12mb基组水平上，得到了三碘甲状腺素团簇的几何和电子结构.在此基础上，利用含时密度泛函理论(TDDFT)，使用相同的基组和采用极化连续介质模型(PCM)，对其溶剂效应下的吸收光谱进行研究．研究结果表明，优化所得三碘甲状腺素团簇的对称性为C₁;在基态稳定结构基础上，研究了该分子的红外和拉曼分子振动谱特性，同时研究了其输运性质，即三碘甲状腺素团簇为p型输运材料;通过含时密度泛函理论，在优化好的基态结构基础上，又计算了它的溶剂效应，进一步得出该分子在水溶剂中的吸收光谱特性.     

A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD)

ABSTRACT

The recently developed Local Framework for calculating Excitation energies (LoFEx) is extended to the coupled cluster singles and doubles (CCSD) model. In the new scheme, a standard CCSD excitation energy calculation is carried out within a reduced excitation orbital space (XOS), which is composed of localised molecular orbitals and natural transition orbitals determined from time-dependent Hartree–Fock theory. The presented algorithm uses a series of reduced second-order approximate coupled cluster singles and doubles (CC2) calculations to optimise the XOS in a black-box manner. This ensures that the requested CCSD excitation energies have been determined to a predefined accuracy compared to a conventional CCSD calculation. We present numerical LoFEx-CCSD results for a set of medium-sized organic molecules, which illustrate the black-box nature of the approach and the computational savings obtained for transitions that are local compared to the size of the molecule. In fact, for such local transitions, the LoFEx-CCSD scheme can be applied to molecular systems where a conventional CCSD implementation is intractable.     

Dynamical magnetic excitations of nanostructures from first principles

Within time-dependent density functional theory, combined with the Korringa-Kohn-Rostoker Green functions, we devise a real space method to investigate spin dynamics. Our scheme enables one to deduce the Coulomb potential which assures a proper Goldstone mode is present. We illustrate with application to 3d adatoms and dimers on Cu(100).     

Scalable design of tailored soft pulses for coherent control

We present a scalable scheme to design optimized soft pulses and pulse sequences for coherent control of interacting quantum many-body systems. The scheme is based on the cluster expansion and the time-dependent perturbation theory implemented numerically. This approach offers a dramatic advantage in numerical efficiency, and it is also more convenient than the commonly used Magnus expansion, especially when dealing with higher-order terms. We illustrate the scheme by designing 2nd-order self-refocusing pi pulses and a 6th-order 8-pulse refocusing sequence for a chain of qubits with nearest-neighbor couplings. We also discuss the performance of soft-pulse refocusing sequences in suppressing decoherence due to low-frequency environment.     

Time-dependent density-functional theory meets dynamical mean-field theory: real-time dynamics for the 3D Hubbard model

We introduce a new class of exchange-correlation potentials for a static and time-dependent density-functional theory of strongly correlated systems in 3D. The potentials are obtained via dynamical mean-field theory and, for strong enough interactions, exhibit a discontinuity at half-filling density, a signature of the Mott transition. For time-dependent perturbations, the dynamics is described in the adiabatic local density approximation. Results from the new scheme compare very favorably to exact ones in clusters. As an application, we study Bloch oscillations in the 3D Hubbard model.     

Time-dependent density functional theory of classical fluids

We establish a rigorous time-dependent density functional theory of classical fluids for a wide class of microscopic dynamics. We obtain a stationary action principle for the density. We further introduce an exact practical scheme, to obtain hydrodynamical effects in density evolution, that is analogous to the Kohn-Sham theory of quantum systems. Finally, we show how the current theory recovers existing phenomenological theories in an adiabatic limit.     

Ab initio calculations for the absorption spectra and polarizabilities of small sulfur clusters

Absorption spectra for Sn clusters （n=2...8） are calculated using an adiabatic time-dependent density functional formalism within the local density approximation （LDA）. We compare the calculated spectra with those computed using a simple LDA approach. The time-dependent LDA （TDLDA） spectra display a significant blue shift with respect to the LDA spectra. The calculated spectra present a variety of features that can be used for comparison with future experimental investigations. We also obtain a significant threshold absorption, which can distinguish between different ground states of the sulfur clusters. In addition, the polarizabilities of the clusters are calculated by using the higherorder finite-difference pseudopotential density functional method in real space. We find that the polarizabilities of the clusters considered are higher than the value estimated from the ＇hard sphere＇ model using the bulk static dielectric constant. The computed polarizabilities per atom tend to decrease with increasing cluster size. The polarizabilities are closely related to the HOMO-LUMO gaps and the geometrical configurations.