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Wyniki wyszukiwania dla: Born-Oppenheimer approximation
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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublikacjaThe 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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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublikacjaAb 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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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublikacjaIterative 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
PublikacjaDifferential, 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
PublikacjaThis 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
PublikacjaThe 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
PublikacjaCelem 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
PublikacjaBorn-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
PublikacjaWe 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
PublikacjaWe 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.
PublikacjaWe 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
PublikacjaModular 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
PublikacjaWe 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
PublikacjaA 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
PublikacjaConsider 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
PublikacjaWe 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
PublikacjaSome 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
PublikacjaA 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
PublikacjaThe 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...