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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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Born-Oppenheimer potential energy curves of the NaK molecule
Dane BadawczeAdiabatic 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
Dane BadawczeThis 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
Dane BadawczeThis 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
Dane BadawczeThis 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
Dane BadawczeThis 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
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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Full CI ground state potential energy curves and one-electron relativistic corrections for hydrogen molecule in various basis sets
Dane BadawczeThis 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
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...