Reactive Bond-Order Simulations Using Both Spatial and Temporal Approaches to Parallelism

We describe two different approaches to exploiting parallel computing architecture that have been used successfully for reactive molecular simulation using bond-order potentials. These potentials are based on the Tersoff bond-order formalism, and allow accurate treatement of covalent bonding reactions in the framework of a classical potential. They include both Brenner's reactive empirical bond order (REBO) potential and our adaptive intermolecular version of this potential (AIREBO). Traditional spatial and atom-based parallel decompositioon techniques have been employed in the RMD-CE program developed for parallel molecular dynamics simulations with a variety of reactive potentials. Key features of this implementation, including the object-oriented approach and novel algorithms for the integrator and neighbor lists, are discussed. The resulting code provides efficient scaling down to system sizes of 400 atoms per processor, and has been applied successfully to systems of as many as half a million atoms. For smaller systems, the parallel replica dynamics algorithm has been successfully applied to take advantage of parallelism in the time domain for rare-event systems. This approach takes advantage of the independence of different parts of a dynamics trajectory, and provides excellent parallel efficiencies for systems as small as tens of atoms, where other parallel simulation techniques are not applicable. This technique has been used to model the pyrolysis of hexadecane on the microsecond timescale, at more realistic temperatures than are achievable with other simulation methods.     

Analyticity of the density of states and replica method for random schrödinger operators on a lattice

We analyze the density of states and some aspects of the replica method for Anderson's tight binding model on a lattice of arbitrary dimension, with diagonal disorder. We give heuristic arguments for the conjectures that the classical value of the exponent of the localization length is 1/2 and that the upper critical dimension,d _c ^loc , is bounded by 4d _c ^loc 6.Work supported in part by NSF Grant No. DMR 8100 417.     

On the branching structure of the tree of states in spin glasses

We review some known results on the nature of the tree of states in spin glasses and we present new results on its topology. We pay particular attention to the so-called continuum limit in which the levels are labeled by a continuous variablex. We also study the dependence on the levelx of the type of branching (bifurcation, trifurcation,...). We show that the statistics of the tree is universal in the continuum limit, i.e., it does not depend on the details of the algorithm used to generate the tree.     

紫外刻划光栅母版及二代版衍射特性的模拟与分析

运用微分理论对刻线密度为1200 lp/mm的紫外刻划光栅母版及其二代复制版的衍射特性做了模拟,指出了二者之间存在的差异,并与测试结果做了对照。数值模拟表明,紫外刻划光栅二代复制版的衍射特性与其母版略有不同,原因是光栅槽形发生了改变,分别给出了采用多项式拟合槽形函数和傅里叶级数拟合槽形函数的方法。此理论分析方法为澄清光栅复制工艺中的争议完善翻版技术以及寻找提高紫外光栅衍射效率的途径提供了很好的理论参考依据。     

无序复杂系统中的序--2021年诺贝尔物理学奖解读

本文首先简要介绍了什么是玻璃和自旋玻璃,然后回顾了自旋玻璃理论的发展,特别是帕里西对自旋玻璃理论的贡献及该理论在其它领域的应用.最后简要介绍了帕里西在界面随机生长和随机共振方面的重要贡献.