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Search results for: POISSON MODEL
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Representation of the Poisson kernel for Jacobi and Hahn polynomials
PublicationW pracy przedstawiono dowód twierdzenia o reprezentacji jąder Poissona dla wielomianów Jacobiego wypukłą kombinacją nieujemnych jąder typu Durrmeyera. Podobne rezultaty uzyskano dla jąder Poissona dla dyskretnych wielomianów Hahna.
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Global Optimization for Recovery of Clipped Signals Corrupted With Poisson-Gaussian Noise
PublicationWe study a variational formulation for reconstructing nonlinearly distorted signals corrupted with a Poisson-Gaussian noise. In this situation, the data fidelity term consists of a sum of a weighted least squares term and a logarithmic one. Both of them are precomposed by a nonlinearity, modelling a clipping effect, which is assumed to be rational. A regularization term, being a piecewise rational approximation of the ℓ0 function...
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MODEL OF MULTILEVEL STOCHASTIC ANALYSIS OF ROAD SAFETY ON REGIONAL LEVEL
PublicationIn this paper multilevel approach to the issue of road safety level on the road network of European regions, classified as NUTS 2 in statistical databases of the European Union, has been presented. Following the pattern of many publications on road safety it has been assumed that the risk calculated as the number of death casualties in road accidents per 100,000 inhabitants of a given region has Poisson distribution. Therefore,...
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The multivariate multilevel analisis of different regional factors impact on road saferty in european country regions = Wielopoziomowa analiza wieloczynnikowa wpływu różnych charakterystyk regionalnych na poziom bezpieczeństwo ruchu w regionach krajów europejskich
PublicationIn this research, the effect of the European regional differences on the risk of been killed in road accident in these regions is investigated. Factors which differentiate regions can be described as automotive, economic, infrastructural, demographic, geographic. Analyzed risk, counted as regional fatality rate was modeled by the Poisson model. Because of regional diversity of Poisson distribution parameters, the Poisson distribution...
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Hierarchical random models in road transport safety
PublicationIn this paper multilevel approach to the issue of road safety level on the road network of European regions, classified as NUTS 2 in statistical databases of the EU, has been presented. The risk calculated as the number of death casualties in road accidents per 100,000 inhabitants of a given region has Poisson distribution. Therefore, generalized Poisson model has been assumed in the modelling process. Multilevel stochastic analysis...
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Fuzzy regresion approach to road safety analysis at regional level
PublicationRoad safety modelling on regional level of NUTS 2 in the EU is the complex issue and authors of this article indicate this in previous publications. NUTS 2 are basic regions for the application of regional policies (0.8-3 m inhabitants). During multivariate models development they discovered that it is difficult to make regression model well described all regions, even if they are from one country. In the first step Poisson model...
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Minimal parameter implicit solvent model for ab initioelectronic-structure calculations
PublicationAbstract - We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comput. Chem., 23 (2002) 662). While this model depends on only two parameters, we demonstrate...
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Count Data Modeling About Relationship Between Dubai Housing Sales Transactions and Financial Indicators
PublicationIn this study, illustrating and comparing the performances of count data models such as Poisson, negative binomial (NB), Hurdle and zero-inflated models for the determination of factors affected housing sales in Dubai. Model comparisons are made via Akaike’s information criterion (AIC), the Vuong test and examining the residuals. Main purpose of this study is building reliable statistical model for relationship between Dubai housing...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublicationWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublicationDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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Traffic Type Influence on Performance of OSPF QoS Routing
PublicationFeasibility studies with QoS routing proved that the network traffic type has influence on routing performance. In this work influence of self-similar traffic for network with DiffServ architecture and OSPF QoS routing has been verified. Analysis has been done for three traffic classes. Multiplexed ON-OFF model was used for self-similar traffic generation. Comparison of simulation results were presented using both relative and...
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Traffic Type Influence on Performance of OSPF QoS Routing
PublicationFeasibility studies with QoS routing proved that the network traffic type has influence on routing performance. In this work influence of self-similar traffic for network with DiffServ architecture and OSPF QoS routing has been verified. Analysis has been done for three traffic classes. Multiplexed On-Off model was used for self-similar traffic generation. Comparison of simulation results was presented using both relative and non-relative...
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Unmasking the COVID-19 Pandemic Prevention Gains: Excess Mortality Reversal in 2022
PublicationObjectives: The purpose of this study was to assess the long-term effectiveness of COVID-19 pandemic prevention measures in saving lives after European governments began to lift restrictions. Study design: Excess mortality interrupted time series.Methods: Country-level weekly data on deaths were fitted to the Poisson mixed linear model to estimate excess deaths. Based on this estimate, the percentage of excess deaths...
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Traffic Type Influence on QoS Network Performance of Streaming Traffic Class
PublicationFeasibility study on QoS routing proved that the traffic type influence the network performance. The performance is defined here as a number of packets serviced by the network. In the paper additional element - buffers lengths used in service system was verified in terms of dependencies with routing performance. We present results obtained by simulation for many simulation scenarios. Analysis was done for two different network...
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Method of evaluation of lubricating ability of lube oils and fuels in energetistic formulation
PublicationThe paper presents an interpretation of operation of a boundary layer of a lubricating medium. A model of the homogeneous Poisson process has been proposed to assess the deterioration process of the layer's operation. The assessment considers the original interpretation of operation of a boundary layer, as a lubricity measure of a boundary layer of any lubricant. In the submitted proposal the operation of a boundary layer is understood...
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Electrochemistry from first-principles in the grand canonical ensemble
PublicationProgress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes and electrolytes. The rational development of such interfaces can benefit from the atomistic understanding of the materials involved by first-principles quantum mechanical simulations with Density Functional Theory (DFT). However, such simulations are...
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Computational methods for calculation of binding free energy for ligand-receptor complexes
PublicationAccurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational...
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A selectively reduced degree basis for efficient mixed nonlinear isogeometric beam formulations with extensible directors
PublicationThe effect of higher order continuity in the solution field by using NURBS basis function in isogeometric analysis (IGA) is investigated for an efficient mixed finite element formulation for elastostatic beams. It is based on the Hu–Washizu variational principle considering geometrical and material nonlinearities. Here we present a reduced degree of basis functions for the additional fields of the stress resultants and strains...
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An isogeometric finite element formulation for geometrically exact Timoshenko beams with extensible directors
PublicationAn isogeometric finite element formulation for geometrically and materially nonlinear Timoshenko beams is presented, which incorporates in-plane deformation of the cross-section described by two extensible director vectors. Since those directors belong to the space R3, a configuration can be additively updated. The developed formulation allows direct application of nonlinear three-dimensional constitutive equations without zero...
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Improving the Accuracy of Automatic Reconstruction of 3D Complex Buildings Models from Airborne Lidar Point Clouds
PublicationDue to high requirements of variety of 3D spatial data applications with respect to data amount and quality, automatized, effcient and reliable data acquisition and preprocessing methods are needed. The use of photogrammetry techniques—as well as the light detection and ranging (LiDAR) automatic scanners—are among attractive solutions. However, measurement data are in the form of unorganized point clouds, usually requiring transformation...
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Li nucleation on the graphite anode under potential control in Li-ion batteries
PublicationApplication of Li-ion batteries in electric vehicles requires improved safety, increased lifetime and high charging rates. One of the most commonly used intercalation anode material for Li-ion batteries, graphite, is vulnerable to Li nucleation, a side reaction which competes with the intercalation process and leads to loss of reversible capacity of the battery, ageing and short-circuits. In this study, we deploy a combined grand...
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Marek Czachor prof. dr hab.
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Automatic Regularization by Quantization in Reducible Representations of CCR: Point-Form Quantum Optics with Classical Sources
PublicationElectromagnetic fields are quantized in a manifestly covariant way by means ofa class of reducible "center-of-mass N-representations" of the algebra of canonical commutationrelations (CCR). The four-potential Aa(x) transforms in these representations as aHermitian four-vector field in Minkowski four-position space (without change of gauge), butin momentum space it splits into spin-1 massless photons and two massless scalars. Whatwe...