用光晶格模拟狄拉克、外尔和麦克斯韦方程

相对论性量子力学波动方程,如狄拉克、外尔和麦克斯韦方程,是描述微观粒子运动的基石.最近的实验和理论研究表明,冷原子系统中几乎所有参数都可精确调控,因此冷原子系统被认为是实现量子模拟的理想平台,可以用来研究高能和凝聚态物理中的一些基本问题.本文介绍了设计原子光晶格哈密顿量的思路和方法,主要涉及激光辅助跳跃的理论.基于这些方法,物理学界提出了利用光晶格体系模拟相对论性量子力学波动方程,包括狄拉克、外尔和麦克斯韦方程等,并且预言了一些在基本粒子物理中很难观察到,但在冷原子体系可能观察到的物理现象.本文综述了国际上此领域的研究进展.     

Simulating biochemical networks at the particle level and in time and space: Green's function reaction dynamics

We present a technique, called Green's function reaction dynamics (GFRD), for particle-based simulations of reaction-diffusion systems. GFRD uses a maximum time step such that only single particles or pairs of particles have to be considered. For these particles, the Smoluchowski equations are solved analytically using Green's functions, which are used to set up an event-driven algorithm. We apply the technique to a model of gene expression. Under biologically relevant conditions, GFRD is up to 5 orders of magnitude faster than conventional particle-based schemes.     

Solitons in condensed matter: A paradigm

For this new journal dealing with nonlinear phenomena we review the setting of several important current problems in the physics of condensed matter (solids, liquids). We show how the concepts embodied in the mathematical analysis of solitons provide systematic new insight (i.e., a paradigm) into a central question: what are the important physical configurations in nonlinear condensed systems? Following these general issues we summarize the analysis of the dynamics and equilibrium thermodynamics (i.e., statistical mechanics) of non-linear one-dimensional model systems, and we indicate how the solitonic configurational phenomenology provides a basis for dynamic effects which are seen both experimentally and in molecular dynamics computer simulations. Many problems in condensed matter differ from the more familiar nonlinear mechanical or hydrodynamic applications in that finite temperature thermal fluctuations must be considered along with systematic dynamics.     

Attosecond laser station

The attosecond laser station(ALS) at the Synergetic Extreme Condition User Facility(SECUF) is a sophisticated and user-friendly platform for the investigation of the electron dynamics in atoms, molecules, and condensed matter on timescales ranging from tens of femtoseconds to tens of attoseconds. Short and tunable coherent extreme-ultraviolet(XUV)light sources based on high-order harmonic generation in atomic gases are being developed to drive a variety of endstations for inspecting and controlling ultrafast electron dynamics in real time. The combination of such light sources and end-stations offers a route to investigate fundamental physical processes in atoms, molecules, and condensed matter. The ALS consists of four beamlines, each containing a light source designed specifically for application experiments that will be performed in its own end-station. The first beamline will produce broadband XUV light for attosecond photoelectron spectroscopy and attosecond transient absorption spectroscopy. It is also capable of performing attosecond streaking to characterize isolated attosecond pulses and will allow studies on the electron dynamics in atoms, moleculars, and condensed matter. The second XUV beamline will produce narrowband femtosecond XUV pulses for time-resolved and angle-resolved photoelectron spectroscopy, to study the electronic dynamics on the timescale of fundamental correlations and interactions in solids, especially in superconductors and topological insulators. The third beamline will produce broadband XUV pulses for attosecond coincidence spectroscopy in a cold-target recoil-ion momentum spectrometer, to study the ultrafast dynamics and reactions in atomic and molecular systems. The last beamline produces broadband attosecond XUV pulses designed for time-resolved photoemission electron microscopy, to study the ultrafast dynamics of plasmons in nanostructures and the surfaces of solid materials with high temporal and spatial resolutions simultaneously. The main object of the ALS is to provide domestic and international scientists with unique tools to study fundamental processes in physics, chemistry,biology, and material sciences with ultrafast temporal resolutions on the atomic scale.     

Molecular structure and the dynamics of the functioning of conformationally mobile systems

The state of art of research on the dynamics of biomacromolecules and complexes thereof is briefly outlined. Emphasis is placed on the work conduced over the last 30 years at Lomonosov Moscow State University and Semenov Institute of Chemical Physics RAS. The physical mechanisms of fluctuation dynamics on the angstrom and subangstrom levels in condensed matter are considered based on Mössbauer spectroscopy and molecular dynamics modeling. The results of all-atom simulations of the functioning of ion channels obtained on a “Lomonosov” supercomputer (MSU) are reported. The self-organizing dynamics of macromolecular structures is examined for model polymer structures and nanostructures. The topology of multidimensional energy surfaces for conformationally mobile systems and its influence on the dynamic properties of objects are considered. In conclusion, the dynamics of functioning of simple molecular machines based on catenanes and rotaxanes and the role of conformational mobility in ensuring their operation are discussed.     

在可扩展机群系统上二维分子动力学问题的并行计算

用分子动力学方法可以有效地研究凝聚介质的激波压缩,并在许多领域得到了广泛应用。由于此方法计算量太大,所以研究并行算法和优化计算就显得特别重要。现在,在可扩展机群系统上,实现了分子动力学程序的并行计算。     

Stochastic Event-Driven Molecular Dynamics

A novel Stochastic Event-Driven Molecular Dynamics (SEDMD) algorithm is developed for the simulation of polymer chains suspended in a solvent. SEDMD combines event-driven molecular dynamics (EDMD) with the Direct Simulation Monte Carlo (DSMC) method. The polymers are represented as chains of hard-spheres tethered by square wells and interact with the solvent particles with hard-core potentials. The algorithm uses EDMD for the simulation of the polymer chain and the interactions between the chain beads and the surrounding solvent particles. The interactions between the solvent particles themselves are not treated deterministically as in EDMD, rather, the momentum and energy exchange in the solvent is determined stochastically using DSMC. The coupling between the solvent and the solute is consistently represented at the particle level retaining hydrodynamic interactions and thermodynamic fluctuations. However, unlike full MD simulations of both the solvent and the solute, in SEDMD the spatial structure of the solvent is ignored. The SEDMD algorithm is described in detail and applied to the study of the dynamics of a polymer chain tethered to a hard-wall subjected to uniform shear. SEDMD closely reproduces results obtained using traditional EDMD simulations with two orders of magnitude greater efficiency. Results question the existence of periodic (cycling) motion of the polymer chain.     

Dynamics of uniaxial hard ellipsoids

We study the dynamics of monodisperse hard ellipsoids via a new event-driven molecular dynamics algorithm as a function of volume fraction phi and aspect ratio X0. We evaluate the translational D(trans) and the rotational D(rot) diffusion coefficients and the associated isodiffusivity lines in the phi-X0 plane. We observe a decoupling of the translational and rotational dynamics which generates an almost perpendicular crossing of the D(trans) and D(rot) isodiffusivity lines. While the self-intermediate scattering function exhibits stretched relaxation, i.e., glassy dynamics, only for large phi and X(0) approximately 1, the second order orientational correlator C2(t) shows stretching only for large and small X0 values. We discuss these findings in the context of a possible prenematic order driven glass transition.     

活力物质的非平衡结构和动力学

活力物质是一类典型的非平衡态体系,已成为软凝聚态物理新近发展的一个重要研究方向.活力物质由微驱动粒子组成,驱动力独立地施加在体系中的每个粒子上.文章概述了作者平时研究中所关注的一些活力物质系统中出现的十分有意义的现象,着重介绍了活力物质系统的构成,以及活力物质的气液态、铁磁态、向列相态和凝胶状态中涌现出的非平衡结构及其特殊的动力学行为.     

Dynamics of Hubbard Nano‐Clusters Following Strong Excitation

The Hubbard model is a prototype for strongly correlated electrons in condensed matter, for molecules and fermions or bosons in optical lattices. While the equilibrium properties of these systems have been studied in detail, the excitation and relaxation dynamics following a perturbation of the system are only poorly explored. Here, we present results for the dynamics of electrons following nonlinear strong excitation that are based on a nonequilibrium Green functions approach. We focus on small systems—“Hubbard nano‐clusters”—that contain just a few particles where, in addition to the correlation effects, finite size effects and spatial inhomegeneity can be studied systematically. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

自驱动颗粒体系中的熵力

在许多纳米复合材料体系中熵力(entropy force)是普遍存在的,但由于熵力的存在会导致纳米颗粒的凝聚从而降低其许多性能,因此在大多数情况下熵力的存在对体系并无益处,所以研究如何减小熵力对体系的影响是非常重要的.不带角速度的自驱动粒子在熵力作用下会集聚在纳米颗粒(或者纳米棒)周围,这会对纳米颗粒(或者纳米棒)产生很大的相互作用力.对于纳米颗粒,在不带角速度的自驱动粒子体系中存在着非常大的排斥力.而对于纳米棒,由于纳米棒内外的不对称性,使得两个纳米棒之间会产生吸引-排斥转变,同时这个吸引-排斥转变与纳米棒之间的距离有关.当自驱动粒子加上一个自转角速度ω之后,熵力的作用就大大减弱,纳米颗粒不再集聚.研究结果有助于对非平衡态下纳米颗粒(或纳米棒)之间熵相互作用力的认识.     

Neutron diffraction study of the magnetic structure of Na2 RuO 4

We present a novel model to simulate real social networks of complex interactions, based in a system of colliding particles (agents). The network is build by keeping track of the collisions and evolves in time with correlations which emerge due to the mobility of the agents. Therefore, statistical features are a consequence only of local collisions among its individual agents. Agent dynamics is realized by an event-driven algorithm of collisions where energy is gained as opposed to physical systems which have dissipation. The model reproduces empirical data from networks of sexual interactions, not previously obtained with other approaches.