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71.
The general atomic and molecular electronic structure system (GAMESS) is a quantum chemistry package used in the first-principles modeling of complex molecular systems using density functional theory (DFT) as well as a number of other post-Hartree-Fock methods. Both DFT and time-dependent DFT (TDDFT) are of particular interest to the materials modeling community. Millions of CPU hours per year are expended by GAMESS calculations on high-performance computing systems; any substantial reduction in the time-to-solution for these calculations represents a significant saving in CPU hours. As part of this work, three areas for improvement were identified: (1) the exchange-correlation (XC) integration grid, (2) profiling and optimization of the DFT code, and (3) TDDFT parallelization. We summarize the work performed in these task areas and present the resulting performance improvement. These software enhancements are available in 12JAN2009R3 or later versions of GAMESS. 相似文献
72.
Jean-Philippe Mangeot Frederic LaunayPatrick Coirault 《Communications in Nonlinear Science & Numerical Simulation》2012,17(2):882-892
This paper describes requirement for wireless transmission of Chaotic Code Division Multiplexed Access (Chaotic CDMA) and it focuses on real-time synchronization algorithm embedded into electronic programmable device. CDMA with quasi-orthogonal codes is used to allow multi-users to transmit simultaneously in the same channel. Since the channel is shared between all users, the receiver system has to cope with channel noise and overall with interference from other users. As a result, one of the main problems of communication with quasi-orthogonal chaotic codes is to implement a real time decoder in presence of noise. Even if set-membership algorithm are efficient in real time synchronization of chaotic discrete generators in the presence of noise, these algorithms require a large memory resource. In this paper, we propose an evolution of set-membership algorithm toward genetic algorithm to be implemented into electronic programmable device. The advantage of genetic algorithm compared with set-membership algorithm is that they require a fixed size of memory. 相似文献
73.
Jean-Philippe Boisvert Marc Domenech Alain Foissy Jacques Persello Jean-Claude Mutin 《Journal of Crystal Growth》2000,220(4)
The retarding influence of sodium poly(acrylate) (PANa) on the hydration of calcium sulfate hemihydrate (CaSO4·
H2O) was investigated. This study reports the influence of sodium poly(acrylate) on hemihydrate dissolution, on homogenous and heterogeneous gypsum (CaSO4·2H2O) nucleation as well as on gypsum growth. It is shown that adsorption of PANa does not hinder the dissolution of hemihydrate in the present experimental conditions. The specific interaction of PANa with gypsum can explain the oriented growth of gypsum crystal. The gypsum growth is slowed down but cannot be blocked by the adsorption of PANa. On the other hand, PANa can block the heterogeneous and homogenous gypsum nucleation. As soon as a critical surface density of PANa onto the hemihydrate surface is reached, the heterogeneous gypsum nucleation is prevented and hemihydrate hydration is indefinitely blocked. The interaction between PANa and the hemihydrate surface is of prime importance to control hydration. Also, the influence of the molecular weight of PANa on homogenous nucleation has been investigated. The precipitation of calcium polyacrylate can explain the differences between the two molecular weights used (2100 and 20 000). This work leads to the conclusion that heterogeneous nucleation is the key process that controls hydration of a system in which hemihydrate dissolution, gypsum nucleation and growth are all occurring at the same time in a continuous manner. 相似文献
74.
Jean-Philippe Uzan 《General Relativity and Gravitation》2007,39(3):307-342
Using a general classification of dark enegy models in four classes, we discuss the complementarity of cosmological observations
to tackle down the physics beyond the acceleration of our universe. We discuss the tests distinguishing the four classes and
then focus on the dynamics of the perturbations in the Newtonian regime. We also exhibit explicitely models that have identical
predictions for a subset of observations. 相似文献
75.
Morvan J Saluden M Agasse V Barbot F Cardinael P Bouillon JP Decock G 《Analytical and bioanalytical chemistry》2006,384(6):1409-1415
Bachus et al. [1] recently described a new derivatisation method using 2-furoyl chloride for the characterisation of mixtures of polyethoxylated
alcohols and their corresponding sulfates. This paper deals with the control of the derivatisation steps; hydrolysis and extraction
conditions were optimised. The method is extended to the characterisation of alkyl sulfosuccinates, alkyl sulfoacetates and
alkyl phosphates and to the analysis of residual polyethoxylated alcohols in surfactants. Extraction of non-ionic compounds
using solid-phase extraction cartridges was performed before derivatisation. Residual amounts of alcohol were determined in
five commercial anionic surfactants. Moreover, direct derivatisation without preliminary SPE in the same anionic surfactants
proved to be efficient for dry samples. 相似文献
76.
Winé G Matta J Tessonnier JP Pham-Huu C Ledoux MJ 《Chemical communications (Cambridge, England)》2003,(4):530-531
Beta zeolite supported on silicon carbide, with high thermal conductivity and high mechanical strength, was successfully used as an active and stable catalyst for Friedel-Crafts reactions in a fixed bed configuration. 相似文献
77.
78.
Marcio Gameiro Jean-Philippe Lessard Alessandro Pugliese 《Foundations of Computational Mathematics》2016,16(2):531-575
In this paper, we introduce a constructive rigorous numerical method to compute smooth manifolds implicitly defined by infinite-dimensional nonlinear operators. We compute a simplicial triangulation of the manifold using a multi-parameter continuation method on a finite-dimensional projection. The triangulation is then used to construct local charts and an atlas of the manifold in the infinite-dimensional domain of the operator. The idea behind the construction of the smooth charts is to use the radii polynomial approach to verify the hypotheses of the uniform contraction principle over a simplex. The construction of the manifold is globalized by proving smoothness along the edge of adjacent simplices. We apply the method to compute portions of a two-dimensional manifold of equilibria of the Cahn–Hilliard equation. 相似文献
79.
80.