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Search results for: Born-Oppenheimer approximation
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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublicationThe article presents adiabatic potential energy curves of the ground and excited electronic states for the diatomic NaK molecule. The calculations were made using the ab initio computational methods to include electron correlation. The studied molecule was calculated as the effective two-electron problem, in which only the valence electrons of the molecule are explicitly taken into account. The remaining electrons with atomic nuclei...
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Born-Oppenheimer potential energy curves of the NaK molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Potential energy curve, rovibrational energies and nuclear wave functions of 2 singlet Pi state in KLi dimer
Open Research DataThis data sets contains potential energy curve, energy levels and nuclear wave functions of rovibrational states of KLi dimer in 2 singlet Pi electronic state. Potential energy curve (PEC) for the electronic state was calculated in the Born-Oppenheimer approximation by the means of effective core potentials and MRCI method. Nuclear wave functions and...
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Potential energy curves of LiCs dimer
Open Research DataThis data presents potential energy curves of LiCs dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron correlation. Dataset consists of 22 potential...
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Potential energy curves of NaRb dimer
Open Research DataThis data presents potential energy curves of NaRb dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Core polarization potentials and MRCI method is used to describe electron correlation. Dataset consists of 18 potential energy curves of ground...
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Quasirelativistic potential energy curves of NaRb dimer
Open Research DataThis data presents potential energy curves of NaRb dimer, that include spin-orbit interaction, in Hund's case (c). Calculated using Born-Oppenheimer approximation with relativistic effects included via large spin-orbit effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron...
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublicationAb initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces...
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Full CI ground state potential energy curves and one-electron relativistic corrections for hydrogen molecule in various basis sets
Open Research DataThis dataset consists of Full CI ground state Born-Oppenheimer potential energy curves and one-electron relativistic corrections for hydrogen dimer. Nonrelativistic energies, as well as one electron relativistic corrections (treated perturbatively with help of the Cowan-Griffin Hamiltonian) are presented for internuclear distances between 0.8 and 10...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Low-energy positron collisions with water: elastic and rotationally inelastic scattering
PublicationDifferential, integral and momentum transfer cross sections for the vibrationally elastic and rotationally inelastic scattering of positrons from water at low collision energy (E ≤ 10 eV) are reported. Several models within the R-matrix method are used to compute the body-fixed T-matrices, while the scattering calculations are performed within the fixed-nuclei approximation corrected with the standard Born-closure formula. These...
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Semantic Driven Table Understanding in Born-Digital Documents
PublicationThis paper presents a new approach to table understanding, suitable for born-digital PDF documents. Advance beyond the current state of the art in table understanding is provided by the proposed reverse MVC method, which takes advantage of only partial logic structure loss (degradation) in born-digital PDF documents, as opposed to unrecoverable loss (deterioration) taking place in scan based PDF documents.
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Internationalization of Born Globals from Theoretical Perspective
PublicationThe paper discusses the evolution of theoretical approaches towards internationalisation process of firms, especially SMEs. It clarifies the definitions of born global (BG) firm, presents its characteristics and the specifics of its internationalisation process. The objective of this paper is to present internationalisation process of born global firm from theoretical perspective. The article starts with presentation of the oldest...
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International Startups from Poland: Born Global or Born Regional?
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Determinanty tempa internacjonalizacji przedsiębiorstw ze szczególnym uwzględnieniem born globals
PublicationCelem artykułu jest przedstawienie czynników internacjonalizacji przedsiębiorstw, przede wszystkim born globals. Przedstawione zostały teorie internacjonalizacji przedsiębiorstw i ich ewolucja. Szczególny nacisk położono na wczesną i szybką internacjonalizację przedsiębiorstw. W części empirycznej przedstawiono wyniki badań przeprowadzonych na próbie 355 polskich zinternacjonalizowanych przedsiębiorstw.
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Extraction of information from born-digital PDF documents for reproducible research
PublicationBorn-digital PDF electronic documents might reasonably be expected to preserve useful data units of their source originals that suffice to produce executable papers for reproducible research. Unfortunately, developers of authoring tools may adopt arbitrary PDF generation strategies, producing a plethora of internal data representations. Such common information units as text paragraphs, tables, function graphs and flow diagrams,...
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Approximation Strategies for Generalized Binary Search in Weighted Trees
PublicationWe consider the following generalization of the binary search problem. A search strategy is required to locate an unknown target node t in a given tree T. Upon querying a node v of the tree, the strategy receives as a reply an indication of the connected component of T\{v} containing the target t. The cost of querying each node is given by a known non-negative weight function, and the considered objective is to minimize the total...
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An Approximation of the Zero Error Capacity by a Greedy Algorithm
PublicationWe present a greedy algorithm that determines a lower bound on the zero error capacity. The algorithm has many new advantages, e.g., it does not store a whole product graph in a computer memory and it uses the so-called distributions in all dimensions to get a better approximation of the zero error capacity. We also show an additional application of our algorithm.
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An Approximation of the Zero Error Capacity by a Greedy Algorithm.
PublicationWe present a greedy algorithm that determines a lower bound on the zero error capacity. The algorithm has many new advantages, e.g., it does not store a whole product graph in a computer memory and it uses the so-called distributions in all dimensions to get a better approximation of the zero error capacity. We also show an additional application of our algorithm.
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Contextualizing a Knowledge Base by Approximation – A Case Study
PublicationModular knowledge bases give their users opportunity to store and access knowledge at different levels of generality. In this paper we present how to organize a modular knowledge bases organized into contexts in which a user can express their knowledge in much simplified way, yet without losing its precision. The work is centered around the notion of approximation - i.e. reducing the arity of predicates used. The presentation is...
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Proximal primal–dual best approximation algorithm with memory
PublicationWe propose a new modified primal–dual proximal best approximation method for solving convex not necessarily differentiable optimization problems. The novelty of the method relies on introducing memory by taking into account iterates computed in previous steps in the formulas defining current iterate. To this end we consider projections onto intersections of halfspaces generated on the basis of the current as well as the previous...
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On the approximation of the UWB dipole elliptical arms with stepped-edge polygon
PublicationA simple method of approximation of the ellipticalpatch with stepped-edge polygon is proposed as an introductionto wider studies over the planar ultrawideband (UWB) antennas.The general idea is to replace the elliptical patch with an equivalentpolygonal patch, with minimum loss in the performance. Theprinciples of the proposed method are presented in this letter, aswell as the results of performed numerical studies and its experimentalverification....
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Generalized Gradient Equivariant Multivalued Maps, Approximation and Degree
PublicationConsider the Euclidean space Rn with the orthogonal action of a compact Lie group G. We prove that a locally Lipschitz G-invariant mapping f from Rn to R can be uniformly approximated by G-invariant smooth mappings g in such a way that the gradient of g is a graph approximation of Clarke’s generalized gradient of f . This result enables a proper development of equivariant gradient degree theory for a class of set-valued gradient...
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A 27/26-approximation algorithm for the chromatic sum coloring of bipartitegraphs
PublicationWe consider the CHROMATIC SUM PROBLEM on bipartite graphs which appears to be much harder than the classical CHROMATIC NUMBER PROBLEM. We prove that the CHROMATIC SUM PROBLEM is NP-complete on planar bipartite graphs with Delta less than or equal to 5, but polynomial on bipartite graphs with Delta less than or equal to 3, for which we construct an O(n(2))-time algorithm. Hence, we tighten the borderline of intractability for this...
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Entropy of water calculated from harmonic approximation: estimation of the accuracy of method
PublicationSome molecular dynamics simulations were performed for liquid TIP4P and SPC water at a constant density (1.00 g/cm(3)) and within the temperature range of 5-90 degrees C. By using harmonic approximation, both the entropy of water S-H and the specific heat c(v) were calculated, and the results were compared to literature data. It was found that harmonic approximation overestimates absolute entropy of TIP4P water by 5.6 J/mol K (similar...
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Cavity-expansion approximation for projectile impact and penetration into sand
PublicationA one-dimensional problem of a spherical cavity expanding at a constant velocity from zero initial radius in an infinite granular medium, which has the first-kind self-similar solution, is considered. We are solving this dynamic spherical cavity-expansion problem to model rigid spheres penetrating into a granular media. Elastic–plastic deformation of the granular media is described in a barotropic approximation, using the high-pressure...
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Approximation algorithms for job scheduling with block-type conflict graphs
PublicationThe problem of scheduling jobs on parallel machines (identical, uniform, or unrelated), under incompatibility relation modeled as a block graph, under the makespan optimality criterion, is considered in this paper. No two jobs that are in the relation (equivalently in the same block) may be scheduled on the same machine in this model. The presented model stems from a well-established line of research combining scheduling theory...
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Stability by linear approximation for time scale dynamical systems
PublicationWe study systems on time scales that are generalizations of classical differential or difference equations and appear in numerical methods. In this paper we consider linear systems and their small nonlinear perturbations. In terms of time scales and of eigenvalues of matrices we formulate conditions, sufficient for stability by linear approximation. For non-periodic time scales we use techniques of central upper Lyapunov exponents...
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Errors of a Linear Current Approximation in High-Speed PMSM Drives
PublicationCurrent sampling techniques and predictive algorithms used in the digital control of electric drives rely on a simple mathematical model that assumes linear current changes upon constant supplying voltages. This paper identifies rotor movement as a factor that makes this assumption invalid when the rotor covers an angular distance of a few tens of degrees during the control interval duration. The errors of the linear current approximation...
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Approaches to experiment based friction modeling: polynomial approximation versus ann approximation
PublicationBadano warunki (poziom wymuszeń), przy których następowało wzbudzenie drgań mechanicznych przy tarciu ślizgowym konforemnego skojarzenia próbek wykonanych z Al2O3 (płaskie czoło tulei obracającej się względem swojej osi - powierzchnia płaska). Uzyskane dane eksperymentalne wykorzystano następnie do zbudowania modeli - stosując aproksymację wielomianami albo sztuczną siecią neuronową (ANN).
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Jaen Journal on Approximation
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JOURNAL OF APPROXIMATION THEORY
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Text-mining Similarity Approximation Operators for Opinion Mining in BI tools
PublicationThe concept of the Text-mining Similarity Approximation Operators for Opinion Mining as extensions to Natural Language Interface Database is defined. The new operators: “keywords of” dimension; subsetting operator “about C is q”; aggregation operator “by similar C” are proposed. These operators are based on the Latent Semantic Analysis and Social Network Analysis
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Constant-Factor Approximation Algorithm for Binary Search in Trees with Monotonic Query Times
PublicationWe consider a generalization of binary search in linear orders to the domain of weighted trees. The goal is to design an adaptive search strategy whose aim is to locate an unknown target vertex of a given tree. Each query to a vertex v incurs a non-negative cost ω(v) (that can be interpreted as the duration of the query) and returns a feedback that either v is the target or the edge incident to v is given that is on the path towards...
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The Method of a Two-Level Text-Meaning Similarity Approximation of the Customers’ Opinions
PublicationThe method of two-level text-meaning similarity approximation, consisting in the implementation of the classification of the stages of text opinions of customers and identifying their rank quality level was developed. Proposed and proved the significance of major hypotheses, put as the basis of the developed methodology, notably about the significance of suggestions about the existence of analogies between mathematical bases of...
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Familiness and Born Globals: Rapid Internationalisation among Polish Family Firms
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An Efficient Noisy Binary Search in Graphs via Median Approximation
PublicationConsider a generalization of the classical binary search problem in linearly sorted data to the graph-theoretic setting. The goal is to design an adaptive query algorithm, called a strategy, that identifies an initially unknown target vertex in a graph by asking queries. Each query is conducted as follows: the strategy selects a vertex q and receives a reply v: if q is the target, then =, and if q is not the target, then v is a...
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Approximation of the non-linear roll damping
PublicationArtykuł omawia, jak otrzymać oszacowanie nieliniowego momentu tłumiącehgo kołysania boczne okretu za pomocą zapisu przebiegu kołysań swobodnych modelu okrętu. Udowadnia, że 1) moment tłumiący w kategoriach aproksymacji jest nieanalityczną funkcją nieparzystą prędkosci kołysań, 2) standardowa metoda, oparta na stosunku dwóch kolejnych amplitud, ma ograniczone zastosowanie, do niezbyt dużych amplitud kołysań. Zaproponowano nową metodą...
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Dolomites Research Notes on Approximation
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Approximation of Fractional Order Dynamic Systems Using Elman, GRU and LSTM Neural Networks
PublicationIn the paper, authors explore the possibility of using the recurrent neural networks (RNN) - Elman, GRU and LSTM - for an approximation of the solution of the fractional-orders differential equations. The RNN network parameters are estimated via optimisation with the second order L-BFGS algorithm. It is done based on data from four systems: simple first and second fractional order LTI systems, a system of fractional-order point...
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Approximation of extremal solutions for functional differential equations
PublicationDyskutowane są równania różniczkowe funkcyjne z liniowym warunkiem brzegowym. Podano warunki dostateczne dla istnienia ciągów monotonicznych, aproksymujących rozwiązania ekstremalne badanych zagadnień.
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Approximation of Covariance Function with Application to Stochastic Mechanics.
PublicationW pracy przedstawiono koncepcję rozwinięć kanonicznych dla funkcji losowych oraz możliwość ich zastosowania w stochastycznej mechanice gruntów. Rozpatrzono rozkład widmowy, rozwinięcia Karhunena-Loevego oraz rozwinięcia ortogonalne zmodyfikowanymi wielomianami Hermite'a. Przeprowadzono analizę błędów dla zagadnienia warstwy gruntu o losowych parametrach sprężystych, uzyskano analityczne rozwiązanie systemu stochastycznego.
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Nonquadratic quality indices in estimation, approximation and control
PublicationZaproponowano wykorzystanie niekwadratowych miar jakości w zagadnieniach estymacji parametrów modeli, aproksymacji funkcji okresowych oraz syntezy układów sterowania. Rozważono funkcje celu w postaci ważonych sum lub całek wartości bezwzględnej błędu predykcji. Ponieważ tego typu wskaźniki jakości są w swoich ekstremach nieróżniczkowalne, zadanie minimalizacji funkcji celu rozwiązano stosując iteracyjny algorytm kolejnych przybliżeń....
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Approximation task decomposition for artificial neural network.
PublicationW pracy przedstawiono wpływ dekompozycji zadania na czasochłonność projektowania oraz dokładność i szybkość obliczeń sztucznej sieci neuronowej wykorzystanej do rozwiązania rzeczywistego problemu technicznego, którego matematyczny model był znany. Celem obliczeń prowadzonych przez sieć neuronową było określenie wartości współczynnika przepływu m na podstawie znajomości wartości: przewodności dźwiękowej C i średnicy przewodu d (a...
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"Born Poland, Gone Global". The case of successful Polish ICT company - Aiton Caldwell
PublicationThis work examines the pathway to global markets of Polish ICT company Aiton Caldwell
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An approximation algorithm for maximum P3-packing in subcubic graphs
PublicationW pracy podano algorytm 4/3-przyliżony dla trudnego obliczeniowo problemu umieszczania wierzchołkowo rozłącznych dwukrawędziowych ścieżek w grafach o stopniu maksymalnym 3 i stopniu minimalnym 2. Poprawiono tym samym wcześniejsze wyniki dla grafów kubicznych (A. Kelmans, D. Mubayi, Journal of Graph Theory 45, 2004).
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An Approximation Algorithm for Diagnostic Test Scheduling in Multicomputer Systems
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Stability by linear approximation for time scale dynamical systems
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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Approximation strategies for routing edge disjoint paths in complete graphs
PublicationPraca dotyczy problemu ścieżek krawędziowo rozłącznych w nieskierowanych grafach pełnych, dla którego podano nowe algorytmy przybliżone: 3.75-przybliżony (model off-line) i 6.47-przybliżony (model on-line). Stosując podobną metodologię, uzyskano algorytm 4.5-przybliżony (off-line) i 6-przybliżony (on-line) dla problemu routingu i kolorowania ścieżek w grafach pełnych.
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The optimisation of induction heating system based on multiquadric function approximation
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