Search results for " Parallel"
showing 10 items of 224 documents
Generalized centro-invertible matrices with applications
2014
Centro-invertible matrices are introduced by R.S. Wikramaratna in 2008. For an involutory matrix R, we define the generalized centro-invertible matrices with respect to R to be those matrices A such that RAR = A^−1. We apply these matrices to a problem in modular arithmetic. Specifically, algorithms for image blurring/deblurring are designed by means of generalized centro-invertible matrices. In addition, if R1 and R2 are n × n involutory matrices, then there is a simple bijection between the set of all centro-invertible matrices with respect to R1 and the set with respect to R2.
Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit
2017
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual orbitals of the molecular system at hand. This extension of the FCI application range lends itself to two unique features of the current approach, namely that the total energy calculation can be performed entirely within considerably reduced orbital subspaces and may be so by means of embarrassingly parallel programming. Facilitated by a rigorous and methodical screening protocol and further aided by expansion points different from the Hartree-Fock solution, al…
Heterogeneous vs Homogeneous Palladium Catalysts for Cross-Coupling Reactions
2012
A large number of immobilized-Pd-catalysts for cross-coupling reactions have been introduced in the last decade. Are the observed catalyzed reactions truly heterogeneous or are they homogeneous due to leached palladium? This account critically addresses the leaching issue by selectively referring to some of the newly developed catalytic systems in an attempt to evaluate said systems based on uniform criteria. The report is concluded by identifying the relevant chemical and structural challenges in the field.
Quantum Queries on Permutations
2015
K. Iwama and R. Freivalds considered query algorithms where the black box contains a permutation. Since then several authors have compared quantum and deterministic query algorithms for permutations. It turns out that the case of \(n\)-permutations where \(n\) is an odd number is difficult. There was no example of a permutation problem where quantization can save half of the queries for \((2m+1)\)-permutations if \(m\ge 2\). Even for \((2m)\)-permutations with \(m\ge 2\), the best proved advantage of quantum query algorithms is the result by Iwama/Freivalds where the quantum query complexity is \(m\) but the deterministic query complexity is \((2m-1)\). We present a group of \(5\)-permutati…
Computation of Yvon-Villarceau circles on Dupin cyclides and construction of circular edge right triangles on tori and Dupin cyclides
2014
Ring Dupin cyclides are non-spherical algebraic surfaces of degree four that can be defined as the image by inversion of a ring torus. They are interesting in geometric modeling because: (1) they have several families of circles embedded on them: parallel, meridian, and Yvon-Villarceau circles, and (2) they are characterized by one parametric equation and two equivalent implicit ones, allowing for better flexibility and easiness of use by adopting one representation or the other, according to the best suitability for a particular application. These facts motivate the construction of circular edge triangles lying on Dupin cyclides and exhibiting the aforementioned properties. Our first contr…
Improving computation efficiency using input and architecture features for a virtual screening application
2023
Virtual screening is an early stage of the drug discovery process that selects the most promising candidates. In the urgent computing scenario it is critical to find a solution in a short time frame. In this paper, we focus on a real-world virtual screening application to evaluate out-of-kernel optimizations, that consider input and architecture features to improve the computation efficiency on GPU. Experiment results on a modern supercomputer node show that we can almost double the performance. Moreover, we implemented the optimization using SYCL and it provides a consistent benefit with the CUDA optimization. A virtual screening campaign can use this gain in performance to increase the nu…
"Table 24" of "Measurement of event shape and inclusive distributions at s**(1/2) = 130-GeV and 136-GeV."
1997
3-jet rate for the Jade Algorithm.
"Table 23" of "Measurement of event shape and inclusive distributions at s**(1/2) = 130-GeV and 136-GeV."
1997
2-jet rate for the Jade Algorithm.
"Table 25" of "Measurement of event shape and inclusive distributions at s**(1/2) = 130-GeV and 136-GeV."
1997
4-jet rate for the Jade Algorithm.
"Table 26" of "Measurement of event shape and inclusive distributions at s**(1/2) = 130-GeV and 136-GeV."
1997
5-jet rate for the Jade Algorithm.