Generalizations of ?wierczkowski’s lemma and the arity gap of finite functions

?wierczkowski’s lemma-as it is usually formulated-asserts that if f:Aⁿ→A is an operation on a finite set A, n≥4, and every operation obtained from f by identifying a pair of variables is a projection, then f is a semiprojection. We generalize this lemma in various ways. First, it is extended to B-valued functions on A instead of operations on A and to essentially at most unary functions instead of projections. Then we characterize the arity gap of functions of small arities in terms of quasi-arity, which in turn provides a further generalization of ?wierczkowski’s lemma. Moreover, we explicitly classify all pseudo-Boolean functions according to their arity gap. Finally, we present a general characterization of the arity gaps of B-valued functions on arbitrary finite sets A.     

On closed sets of relational constraints and classes of functions closed under variable substitutions

Pippenger’s Galois theory of finite functions and relational constraints is extended to the infinite case. The functions involved are functions of several variables on a set A and taking values in a possibly different set B, where any or both of A and B may be finite or infinite. Received April 30, 2004; accepted in final form February 8, 2005.     

Behaviour of palladium(II), platinum(IV), and rhodium(III) in artificial and natural waters: influence of reactor surface and geochemistry on metal recovery

The recovery of dissolved platinum group elements (PGE: Pd(II), Pt(IV) and Rh(III)) added to Milli-Q^® water, artificial freshwater and seawater and filtered natural waters has been studied, as a function of pH and PGE concentration, in containers of varying synthetic composition. The least adsorptive and/or precipitative loss was obtained for borosilicate glass under most of the conditions employed, whereas the greatest loss was obtained for low-density polyethylene. Of the polymeric materials tested, the adsorptive and/or precipitative loss of PGE was lowest for fluorinated ethylene propylene (Teflon^®). The loss of Pd(II) in freshwater was significant due to its affinity for surface adsorption and its relatively low solubility. The presence of natural dissolved organic matter increases the recovery of Pd(II) but enhances the loss of Pt(IV). The loss of Rh(III) in seawater was significant and was mainly due to precipitation, whereas Pd(II) recovery was enhanced, compared to freshwater, because of its complexation with chloride. The results have important implications regarding protocols employed for sample preservation and controlled laboratory experiments used in the study of the speciation and biogeochemical behaviour of PGE.     

Hybrid heuristics for the maximum diversity problem

The maximum diversity problem presents a challenge to solution methods based on heuristic optimization. We undertake the development of hybrid procedures within the scatter search framework with the goal of uncovering the most effective designs to tackle this difficult but important problem. Our research revealed the effectiveness of adding simple memory structures (based on recency and frequency) to key scatter search mechanisms. Our extensive experiments and related statistical tests show that the most effective scatter search variant outperforms state-of-the-art methods.     

Refinements of the Weyl Pure Geometrical Thick Branes From Information‐Entropic Measure

This work aims to analyse the so‐called configurational entropy in the Weyl pure geometrical thick brane model. The Weyl structure plays a prominent role in the brane thickness of this model. We find a set of parameters associated to the brane width where the configurational entropy exhibits critical points. The information‐theoretical measure sets bounds into parameter of Weyl pure geometrical brane model. In addition, we also argue that a similar approach can be useful to analyze the corrections to Newtonian and Coulombian potentials in Weyl scenarios.     

Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project

Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.