Numerical examination of performance of some exchange-correlation functionals for molecules containing heavy elements
The performance of 17 exchange-correlation functionals for molecules containing heavy elements are numerically examined through four-component relativistic density DFT calculations. The examined functionals show the similar accuracy as they do for the molecules containing light elements only except for bond lengths. LDA and OP86 produce good results for bond lengths and frequencies but bad bond energies. Different functionals do not show much different performance for bond energies except LDA. BP86 and GP86 produce results with average accuracy while LYP does not perform well. Although encouraging results are obtained with functional B97GGA-1, other heavily parameterized and meta-GGA functionals do not produce impressive results.

title: Analytical energy gradient evaluation in relativistic and nonrelativistic density functional calculations
abstract: The expressions of analytical energy gradients in density functional theory and their implementation in programs are reported. The evaluation of analytical energy gradients can be carried out in the fully 4-component relativistic, approximate relativistic, and nonrelativistic density functional calculations under local density approximation or general gradient approximation with or without frozen core approximation using different basis sets in our programs. The translational invariance condition and the fact that the one-center terms do not contribute to the energy gradients are utilized to improve the calculation accuracy and to reduce the computational effort. The calculated results of energy gradients and optimized geometry as well as atomization energies of some molecules by the analytical gradient method are in very good agreement with results obtained by the numerical derivative method.

title: A New Neighborhood Based on Improvement Graph for Robust Graph Coloring Problem
abstract: In this paper, we propose a new neighborhood structure based on the improvement graph for solving the Robust Graph Coloring Problem, an interesting extension of classical graph coloring Different from the traditional neighborhood where the color of only one vertex is modified, the new neighborhood involves several vertices In addition, the questions of how to select the modified vertices and how to modify them are modelled by an improvement graph and solved by a Dynamic Programming method The experimental results clearly show that our new improvement graph based k-exchange cycle neighborhood improves the accuracy significantly, especially for large scale heuristic search.

title: On the competitiveness of on-line real-time task scheduling
abstract: With respect to on-line scheduling algorithms that must direct the service of sporadic task requests we quantify the benefit of clairvoyancy, i.e., the power of possessing knowledge of various task parameters of future events. Specifically, we consider the problem of preemptively sheduling sporadic task requests in both uni- and multi-processor environments. If a task request is successfuly scheduled to completion, a value equal to the task's execution time is obtained; otherwise no value is obtained. We prove that no on-line scheduling algorithm can guarantee a cumulative value greater than 1/4th the value obtainable by a clairvoyant scheduler; i.e., we prove a 1/4th upper bound on the competitive factor of on-line real-time schedulers. We present an online uniprocessor scheduling algorithm TD1 that actually has a competitive factor of 1/4; this bound is thus shown to be tight. We further consider the effect of restricting the amount of overloading permitted (the loading factor), and quantify the relationship between the loading factor and the upper bound on the competitive factor. Other results of a similar nature deal with the effect of value densities (measuring the importance of type of a task). Generalizations to dual-processor on-line scheduling are also considered. For the dual-processor case, we prove an upper bound of 1/2 on the competitive factor. This bound is shown to be tight in the special case when all the tasks have the same density and zero laxity.

title: Optimal array pattern synthesis using semidefinite programming
abstract: We present a new technique to solve array pattern synthesis problems by using semidefinite programming. We first formulate (or reformulate) the array design problems into semidefinite programming problems, and then use the recently developed efficient numerical algorithms and software to compute the numerical solution of antenna array weights. Using this approach, we can directly solve not only the standard synthesis problems for nonuniform arrays, but also the synthesis problems for arrays having power restrictions and uncertainties. Numerical examples are presented to illustrate our approach.

title: A product information modeling framework for product lifecycle management
abstract: The Product Lifecycle Management (PLM) concept holds the promise of seamlessly integrating all the information produced throughout all phases of a product's life cycle to everyone in an organization at every managerial and technical level, along with key suppliers and customers. PLM systems are tools that implement the PLM concept. As such, they need the capability to serve up the information referred to above, and they need to ensure the cohesion and traceability of product data. We describe a product information-modeling framework that we believe can support the full range of PLM information needs. The framework is based on the NIST Core Product Model (CPM) and its extensions, the Open Assembly Model (OAM), the Design-Analysis Integration model (DAIM) and the Product Family Evolution Model (PFEM). These are abstract models with general semantics, with the specific semantics about a particular domain to be embedded within the usage of the models for that domain. CPM represents the product's function, form and behavior, its physical and functional decompositions, and the relationships among these concepts. An extension of CPM provides a way to associate design rationale with the product. OAM defines a system level conceptual model and the associated hierarchical assembly relationships. DAIM defines a Master Model of the product and a series of abstractions called Functional Models-one for each domain-specific aspect of the product-and two transformations, called idealization and mapping, between the master model and each functional model. PFEM extends the representation to families of products and their components; it also extends design rationale to the capture of the rationale for the evolution of the families. The framework is intended to: (1) capture product, design rationale, assembly, and tolerance information from the earliest conceptual design stage-where designers deal with the function and performance of products-to the full lifecycle; (2) facilitate the semantic interoperability of next-generation CAD/CAE/CAM systems; and (3) capture the evolution of products and product families. The relevance of our framework to PLM systems is that any data component in the framework can be accessed directly by a PLM system, providing fine-grained access to the product's description and design rationale.

title: An Adaptive MIMO System Based on Unified Belief Propagation Detection
abstract: An adaptive multiple input and multiple output (MIMO) system based on the unified belief propagation (BP) detection is proposed. A BP detector composed of a serial of component detectors is first presented. With a unified design of the BP detector, a multi-rate MIMO system adaptive to channel variations is then developed, which aims at achieving the maximal throughput performance. The usage of the unified BP detector eliminates the multiple detector modules at the receiver in conventional multi-mode adaptive MIMO systems. Further, the linear complexity to space time block length and parallel operation of the unified BP detection provide the advantages of low complexity, low detection delay and smooth switching between different data rates. With the average receiving signal-to-noise ratio (SNR) based switching mechanism, the proposed adaptive MIMO framework adaptively chooses the appropriate rate for the transmission. Simulation results are provided to show the BER and complexity performance of a specific BP detector as well as the throughput performance of the adaptive scheme.