Evaluation of the Coulomb energy in relativistic self-consistent-field theory

 Computational schemes are presented with which to evaluate the electrostatic Coulomb energy in relativistic molecular electronic structure calculations using a basis of four-component Dirac spinor amplitudes. We demonstrate that algorithms may be constructed and implemented which differ only in minor details from those in common use in nonrelativistic quantum chemistry, and that the four-component formalism is neither as complicated nor as expensive as has been suggested recently in the literature. Spherically symmetrical atomic basis sets are presented which indicate that accurate representations of the Coulomb energy may be obtained using modest expansions of the electronic density in a scalar auxiliary basis set of spherical harmonic Gaussian-type functions. Received: 15 April 2002 / Accepted: 15 May 2002 / Published online: 29 July 2002     

The performance of density functional theory for LnF (Ln=Nd,Eu, Gd,Yb) and YbH

Different density functional theory (DFT) functionals have been evaluated by studying geometries and bond strengths of YbH, YbF, EuF, GdF, and NdF and compared with accurate CCSD(T) results and, when available, experiment. The agreement between the CCSD(T) results and experiment, when available, is good. The agreement is also good between bond strengths calculated at the DFT level using relativistic effective core potentials and the CCSD(T) results. However, the all-electron ADF calculations systematically overestimate binding energies. The geometries obtained by both the all-electron and the effective-core-potential-based DFT calculations are generally in good agreement with the CCSD(T) results.Contribution to the Björn Roos Honorary Issue     

Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties

Summary The first-order polarized basis sets for the use in high-level-correlated investigations of molecular electric properties have been generated for Pb, Bi, Po, and At. The performance of the standard [10.17.14.5/13.11.8.2] and extended [20.17.14.9/13.11.8.4] basis sets has been examined in nonrelativistic and quasirelativistic calculations for atoms and simple closed-shell hydrides. The relativistic contributions to electric dipole properties of those systems have been evaluated by using the recently developed quasirelativistic scheme. The predicted dipole polarizability of At is in good agreement with the results of other relativistic calculations. The calculated quasirelativistic dipole moments of BiH₃ (–0.499 a.u.), PoH₂ (–0.207 a.u.), and AtH (+0.036 a.u.) involve a significant relativistic contribution which amounts to —0.230 a.u., –0.177 a.u., and –0.097 a.u., respectively. The basis set details append this paper. They are also available as a part of the basis set library of the MOLCAS system.     

Relativistic bond lengthening of UO 2 2+ and UO2

Summary Relativistic calculations on UO₂ [1] have shown that relativity leads to substantial bondlengthening in this compound, in contrast to the bond contraction found almost exclusively for other compounds. The bond lengthening isnot caused by the relativistic expansion of the 5f valence AO of U, which is the primary bond forming orbital on U in UO₂. The origin of the bond lengthening can be traced back to the semi-core resp. subvalence character of the U 6p AO. The valence character of 6p shows up in an increasing depopulation of the 6p upon bond shortening, and hence loss of mass-velocity stabilization. The core character of 6p shows up in large off-diagonal mass-velocity matrix elements 5p|h _MV|6p which are shown to have an overall bond lengthening effect. The larger expansion in UO₂ than in UO ₂ ²⁺ is due to destabilization of U levels in UO₂, caused by repulsion of the two additional 5f electrons.The present analysis corroborates the picture of relativistic bond length effects of Ref. [2].     

Relativistic virial theorem for diatomic molecules. Application to H 2 +

Summary The virial theorem for a molecule in the relativistic clamped-nuclei approximation is derived. The individual energy contributionsA (momentum energy),B (mass energy),T=A+B (kinetic energy) andV (potential energy) are expressed in terms ofE, E/R (derivate w.r.t. the nuclear coordinates) and the relativistic correction E/² (derivative w.r.t. Sommerfield's fine-structure constant ). IfE and E/R are known as functions of , then all individual energy terms are also known as functions of . As an example, numerical results for H ₂ ⁺ are presented. The relativistic and nonrelativistic potential energy curves and the paradoxical behavior of their different contributions are analyzed and interpreted in both the largeR and shortR ranges.Dedicated to Professor W. Kutzelnigg on the occasion of his 60th birthday     

基于嵌入式通信网络的数据协调

根据量子密码通信的实际需要,构建了一套嵌入式通信网络,实现动态数据传输。选用Spartan3s 1500MB开发板,采用软硬件协同设计方法,用EDK构建了一个基于Xilinx SOPC的网络通信系统,并设计了高斯随机数IP核来生成随机数,利用该系统可以在两台PC机和FPGA板上进行高速远距离的数据传输,实现量子密码通信中的数据协调。     

密码政策

从密码技术、市场分析、出口控制、公开政策、国会作用、政策发展以及可能方案等七方面概述当今美国的密码政策。     

基于中间件的入侵容忍体系结构研究

分析了入侵容忍模型和MAFTIA体系结构及其中间件,将入侵容忍策略应用在中间件的执行过程中,保证不同系统之间具有相同的安全策略.在中间件层实现了基于门限密码技术的密钥管理服务,使得参与者只能拥有一定数量的密钥份额才能恢复密钥进行解密,防止恶意参与者的攻击行为,有效地保护了系统中信息的机密性与完整性.     

基于分段Logistic映射的二维耦合映像格子模型的密码学相关特性分析

将分段Logistic映射作为局部混沌映射,引入到二维耦合映像格子模型中,构造了一种具有复杂动力学特性的混沌模型.从密码学应用出发,深入分析了该模型中参数设置对Lyapunov指数、分岔、遍历区间和概率密度分布等特性的影响.分析的结果为将该模型应用于保密通信的参数设置提供了理论依据.在此基础上,通过引入状态值偏移量,解决了该模型状态值概率密度分布不均的问题,研究结果表明本文模型具有良好的性能,为将其应用于混沌保密通信方案设计提供了基础与条件.     

云计算与密码技术

文章在对云计算模式与密码技术的研究基础上,进一步研究了云计算模式与密码技术的有益结合。一方面,讨论了云计算中目前应关注的主要密码应用模式,从云存储中的数据加密、虚拟机的安全、身份认证与访问控制、安全审计等关键点出发,进行了概念性的讨论;另一方面,探讨了密码技术的云化,即以云计算模式作为构建密码系统的基础支撑,整合各种安全密码设备,形成密码服务资源池,实现"密码即服务"。