Coulomb blockade in molecular quantum dots

The rate-equation approach is used to describe sequential tunneling through a molecular junction in the Coulomb blockade regime. Such device is composed of molecular quantum dot (with discrete energy levels) coupled with two metallic electrodes via potential barriers. Based on this model, we calculate nonlinear transport characteristics (conductance-voltage and current-voltage dependences) and compare them with the results obtained within a self-consistent field approach. It is shown that the shape of transport characteristics is determined by the combined effect of the electronic structure of molecular quantum dots and by the Coulomb blockade. In particular, the following phenomena are discussed in detail: the suppression of the current at higher voltages, the charging-induced rectification effect, the charging-generated changes of conductance gap and the temperature-induced as well as broadening-generated smoothing of current steps.     

Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

Recently, we have developed a new tight-binding quantum chemical molecular dynamics program “Colors” for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO₂(111) support. Significant electron transfer from the Pt particle to the CeO₂(111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO₂ surface is a main reason for the strong interaction of the Pt particle and CeO₂(111) support.     

紧矩阵量子群G的余表示与其对偶量子群(A)的关系

设 G=（A,△）为紧矩阵量子群,G为A的所有有限维光滑的、不可约余表示等价类的集合.本文通过（A,△）的一个余表示Vo构造了两个相互配对的集合,利用Hilbert C＊-模的理论证明它们分别为A和Baaj与Skandalis构造的量子群A,并且证明了对任意的α∈G,在A中都对应一个有限维投影算子Pα,满足 dim（α）=dim（pα）.     

教学研究:介绍量子力学几个基本概念——兼答《关于量子几何相位的评注》中的几个主要问题

介绍了量子绝热定理的物理含义及成立的条件，认为有关主要献（Aharonov-Anandan,Bohm，孙昌璞等）的表述是正确的，而《关于量子几何相位的评注》^[1]（以下简称《评注》）相应的表述不完全正确。在此基础上，认为这些献和教材（R.Shankar)得出的涉及Berry绝热相位的一些论述（不含Berry绝热相因子的瞬时能量本征态不满足含时Schroedinger方程等）也是正确的，而《评注》的论述与此相反。《评注》认为只有γn(C)才是Berry相位。本作则倾向于把γn（t）叫做Berry绝热相位，而把γn（C）=γn（T）-γn（0）叫做几何相位（geometric phase)^[2]。     

Quantum Cosmology in CGBD Theory

We apply the theory developed in quantum cosmology to a model of charged generalized Brans–Dicke gravity. This is a quantum model of gravitation interacting with a charged Brans–Dicke type scalar field which is considered in the Pauli frame. The Wheeler–DeWitt equation describing the evolution of the quantum Universe is solved in the semiclassical approximation by applying the WKB approximation. The wave function of the Universe is also obtained by applying both the Vilenkin-like and the Hartle–Hawking-like boundary conditions. We then make predictions from the wave functions and infer that the Vilenkin's boundary condition is more reasonable in the Brans–Dicke gravity models leading a large vacuum energy density at the beginning of the inflation.     

Climbing Mount Scalable: Physical Resource Requirements for a Scalable Quantum Computer

The primary resource for quantum computation is Hilbert-space dimension. Whereas Hilbert space itself is an abstract construction, the number of dimensions available to a system is a physical quantity that requires physical resources. Avoiding a demand for an exponential amount of these resources places a fundamental constraint on the systems that are suitable for scalable quantum computation. To be scalable, the effective number of degrees of freedom in the computer must grow nearly linearly with the number of qubits in an equivalent qubit-based quantum computer.     

An efficient hydrodynamic cellular automata for simulating fluids with large viscosities

A hydrodynamic cellular automata (HDCA) for simulating two-dimensional fluids with large viscosities is proposed. The model is characterized by a mean free path which is of the same size as in the FHP-II model, but with a viscosity more than 10 times larger. This new model should make simulations of flows at low Reynolds number more efficient.     

Analysis of Experiments on Determining the Turbulent Mixing Constant on the Basis of Two-Dimensional Calculations

Based on numerical calculations, the experiments on mixing at the interface of gases are analyzed. Single-mode and random disturbances of the interface and superposition of random disturbances onto long-wave perturbations are considered. Possible reasons for the higher value of the mixing constant obtained in the experiments are discussed.     

The semiclassical limit of a quantum Fermi accelerator

A classical Fermi accelerator model (FAM) is known to show chaotic behavior. The FAM is defined by a free particle bouncing elastically from two rigid walls, one fixed and the other oscillating periodically in time. The central aim of this paper is to connect the quantum and the classical solutions to the FAM in the semiclassical limit. This goal is accomplished using a finite inverted parametric oscillator (FIPO), confined to a box withfixed walls, as an alternative representation of the FAM. In the FIPO representation, an explicit correspondence between classical and quantum limits is accomplished using a Husimi representation of the quasienergy eigenfunctions.     

Exact solutions and geometric phase factor of time-dependent three-generator quantum systems

There exist a number of typical and interesting systems and/or models, which possess three-generator Lie-algebraic structure, in atomic physics, quantum optics, nuclear physics and laser physics. The well-known fact that all simple 3-generator algebras are either isomorphic to the algebra sl (2, C) or to one of its real forms enables us to treat these time-dependent quantum systems in a unified way. By making use of both the Lewis-Riesenfeld invariant theory and the invariant-related unitary transformation formulation, the present paper obtains exact solutions of the time-dependent Schr?dinger equations governing various three-generator Lie-algebraic quantum systems. For some quantum systems whose time-dependent Hamiltonians have no quasialgebraic structures, it is shown that the exact solutions can also be obtained by working in a sub-Hilbert-space corresponding to a particular eigenvalue of the conserved generator (i.e., the time-independent invariant that commutes with the time-dependent Hamiltonian). The topological property of geometric phase factors and its adiabatic limit in time-dependent systems is briefly discussed. Received 6 July 2002 / Received in final form 21 October 2002 Published online 11 February 2003