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Search results for: LARGE-SCALE DFT
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Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein
PublicationW ostatnich latach zaproponowano szereg modeli typu implicit solvent, ktore bazują na bezpośrednim rozwiązaniu niejednorodnego równania Poissona w przestrzeni rzeczywistej. Modele te charakteryzują się elegancją, ponieważ wnęka, w której umieszczona jest molekuła substancji rozpuszczanej zdefiniowana jest bezpośrednio w funkcji gęstości elektronowej, a rozkład ładunku jest w sposób samouzgodniony polaryzowany dzięki reakcji dielektryka,...
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Large-Scale Assessments in Education
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A Concept of Modeling and Optimization of Applications in Large Scale Systems
PublicationThe chapter presents the idea that includes modeling and subsequent optimization of application execution on large scale parallel and distributed systems. The model considers performance, reliability and power consumption. It should allow easy modeling of various classes of applications while reflecting key parameters of both the applications and two classes of target systems: clusters and volunteer based systems. The chapter presents...
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Improving the Survivability of Carrier Networks to Large-Scale Disasters
PublicationThis chapter is dedicated to the description of methods aiming to improve the survivability of carrier networks to large-scale disasters. First, a disaster classification and associated risk analysis is described, and the disaster-aware submarine fibre-optic cable deployment is addressed aiming to minimize the expected costs in case of natural disasters. Then, the chapter addresses the improvement of the network connectivity resilience...
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Multi-agent large-scale parallel crowd simulation
PublicationThis paper presents design, implementation and performance results of a new modular, parallel, agent-based and large scale crowd simulation environment. A parallel application, implemented with C and MPI, was implemented and run in this parallel environment for simulation and visualization of an evacuation scenario at Gdansk University of Technology, Poland and further in the area of districts of Gdansk. The application uses a...
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Improving Effectiveness of SVM Classifier for Large Scale Data
PublicationThe paper presents our approach to SVM implementation in parallel environment. We describe how classification learning and prediction phases were pararellised. We also propose a method for limiting the number of necessary computations during classifier construction. Our method, named one-vs-near, is an extension of typical one-vs-all approach that is used for binary classifiers to work with multiclass problems. We perform experiments...
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Knowledge representation and acquisition for large-scale semantic memory
PublicationPozyskiwanie i reprezentacja pojęć jest koniecznym warunkiem doimplementacji rozumienia w systemach kognitywnych.Gry słowne są dają interesujące możliwości pozyskiwaniawiedzy do komputerowego modelu pamięci semantycznej. W artykuleprzedstawiono podstawy architektury pamięci semantycznej orazwyniki działającego na niej algorytmu wyszukiwania kontekstowego,który użyty został do realizacji gry w 20 pytań.
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Profitable areas in large-scale FTTH network optimization
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Planning and Management of Large Scale Urban Development Projects
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Simulation of Parallel Applications on Large-scale Distributed Systems
PublicationThis chapter has a form of a review article in the field of simulating High-Performance Computing systems. We justify the need for a new versatile simulator considering heterogeneity, energy efficiency and reliability of HPC systems. We sketch the problems that need to be solved by such simulator and rationalize using discrete-event simulation for this purpose. Based on a review of existing discrete-event HPC simulation solutions...