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Gotowe bibliografie tematyczne / Modèle pseudopotential

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Gotowa bibliografia na temat „Modèle pseudopotential”

Autor: Grafiati

Data publikacji: 19 października 2024

Data aktualizacji: 31 lipca 2025

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Artykuły w czasopismach na temat "Modèle pseudopotential"

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Alkesh, L. Gandhi, and M. Vora Aditya. "Theoretical Study of Thermodynamic and Elastic Properties of Ti50Be34Zr16 BMG - A Pseudopotential Method." International Journal of Trend in Scientific Research and Development 3, no. 2 (2019): 1076–80. https://doi.org/10.31142/ijtsrd21550.

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Pseudo Alloy atom model under pseudopotential concept is effectively exploited to determine the elastic and thermodynamic properties of a bulk metallic glass BMG . Such a study helps in finding novel applications of BMG. Here, the vibrational or phonon dynamics of BMG has been theoretically studied in terms of longitudinal and transverse mode of phonon eigen frequencies. The electron ion interactions are represented by a well established model potential with widely accepted local field correction functions. The computed results of the phonon dispersion curves PDC produce respective phononic na

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Chen, Rui, Jiaolian Luo, Anqi Yang, et al. "Electronic structure and delithiation mechanism of vanadium and nickel doped Li2MnPO4F cathode material for lithium-ion batteries." Journal of Materials Science: Materials in Electronics 35, no. 19 (2024). http://dx.doi.org/10.1007/s10854-024-13069-3.

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AbstractThis study calculates the energy band structure and density of states of Lithium manganese fluorophosphate (Li2MnPO4F, a lithium transition metal phosphate compounds) using the first-principles plane-wave pseudopotential approach within the density-functional theory. The model of Li2M0.5Mn0.5PO4F (M = V, Ni) with transition metal doped Mn sites is constructed by using the CASTEP module. The calculation findings indicate that the transition metal doping can regulate the energy band structure of the intrinsic system, and Li2MnPO4F makes the band gap decrease, and the volume increase with

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Bolívar-Pineda, Lina M., Carlos Uriel Mendoza-Domínguez, and Vladimir A. Basiuk. "Adsorption of lanthanide double-decker phthalocyanines on single-walled carbon nanotubes: structural changes and electronic properties as studied by density functional theory." Journal of Molecular Modeling 29, no. 5 (2023). http://dx.doi.org/10.1007/s00894-023-05557-w.

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Abstract Context Molecular modeling of carbon nanotubes and lanthanide double-decker phthalocyanines hybrids is challenging due to the presence of 4f-electrons. In this paper, we analyzed the trends in structural changes and electronic properties when a lanthanide (La, Gd, and Lu) bisphthalocyanine molecule is adsorbed on the surface of two single-walled carbon nanotubes (SWCNTs) models: armchair and zigzag. The density functional theory (DFT) computations showed that the height of bisphthalocyanines complexes (LnPc2) when adsorbed on a nanotube (LnPc2+SWCNT) is the structural feature which is

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Bolivar-Pineda, Lina M., Elena V. Basiuk, and Vladimir A. Basiuk. "Noncovalent dyads of lanthanide nitride cluster fullerenes Ln3N@C80 and bisphthalocyanines LnPc2: Insights from DFT calculations." Journal of Molecular Modeling 31, no. 8 (2025). https://doi.org/10.1007/s00894-025-06415-7.

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Abstract Context Lanthanide-based systems, such as nitride cluster fullerenes Ln3N@C80 and bipthalocyanines LnPc2 (Pc = phthalocyanine ligand), are of interest for their magnetic, fluorescent and electronic properties. In this regard, we performed DFT characterization to investigate the changes in structure and electronic properties for noncovalently interacting lanthanide (Ln; where Ln = La, Ce, Gd and Lu) nitride cluster fullerenes and bisphthalocyanines to form Ln3N@C80 + LnPc2 dyads. The optimized geometries, formation and frontier orbital energies, HOMO-LUMO plots, charge and spin of Ln a

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Rozprawy doktorskie na temat "Modèle pseudopotential"

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Koyeerath, Graham Danny. "Topology optimization in interfacial flows using the pseudopotential model." Electronic Thesis or Diss., Nantes Université, 2024. http://www.theses.fr/2024NANU4008.

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L'optimisation des systèmes et des processus est un exercice qui s'effectue en tenant compte de l'expérience et des connaissances de chacun. Nous explorons ici une approche mathématique pour optimiser les problèmes physiques en utilisant divers algorithmes d'optimisation. Dans cette thèse, l'objectif préliminaire de l'optimiseur est de modifier les caractéristiques d'écoulement du système en ajustant les forces capillaires. Cet objectif peut être atteint en modifiant l'un des deux ensembles de paramètres : (a) en introduisant un matériau solide mouillant (paramètre de niveau) ou (b) en changea

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Silva, Maurício Chagas da. "Estudo teórico de efeitos de solvatação do tetraidrofurano sobre um mecanismo modelo de Suzuki-Miyaura." [s.n.], 2011. http://repositorio.unicamp.br/jspui/handle/REPOSIP/248953.

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Orientador: Nelson Henrique Morgon<br>Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química<br>Made available in DSpace on 2018-08-18T09:48:03Z (GMT). No. of bitstreams: 1 Silva_MauricioChagasda_D.pdf: 1640271 bytes, checksum: 4dc0aa6f7b350fe3e8808a9095aba5fe (MD5) Previous issue date: 2011<br>Resumo: Utilizando a implementação do método da coordenada geradora discretizada nos orbitais atômicos, conjuntos de bases adaptados ao pseudopotencial de caroço SBKJC (conjuntos GBSMCS) foram desenvolvidos, validados e utilizados no estudo de possíveis efeitos de solvatação do tet

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Citrini, France. "Etude théorique de la double photoionisation des alcalino-terreux." Paris 11, 2002. http://www.theses.fr/2002PA112169.

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Cette thèse est une contribution sur l'étude théorique de la double photoionisation des alcalino-terreux. Le premier chapitre présente les caractéristiques du processus et les principales méthodes utilisées pour le décrire. Pour cela, nous utilisons la méthode Hyperspherical R-matrix with Semi-classical Outgoing Waves (HRM-SOW) qui a été validée pour He. Cette méthode est développée en détail dans le chapitre 2. Comme l'approche HRM-SOW décrit des atomes à deux électrons, il faut ramener les alcalinoterreux à des systèmes biélectroniques. Ceci est possible grâce aux potentiels effectifs de coe

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Metsue, Arnaud. "Modélisation des structures de coeurs des dislocations dans les minéraux du manteau terrestre à l’aide du modèle de Peierls-Nabarro." Thesis, Lille 1, 2010. http://www.theses.fr/2010LIL10001/document.

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La déformation plastique des minéraux des roches mantelliques joue un rôle-clé dans les phénomènes de convection globale à l’intérieur de la Terre. Cependant, les mécanismes de déformation des minéraux sont encore mal compris. Généralement, la déformation plastique est assurée par le mouvement des dislocations qui sont des défauts linéaires du cristal. La mobilité des dislocations est déterminée par la structure de coeur des défauts. Le modèle de Peierls-Nabarro auquel nous avons recours est un concept fondamental qui décrit la résistance qu’oppose le cristal au mouvement des dislocations au t

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Mouas, Mohamed. "Etude par dynamique moléculaire de la structure atomique et de la compressibilité isotherme de métaux liquides. Calcul de la diffusion et de la viscosité de soudures sans plomb par le formalisme de Green-Kubo." Thesis, Université de Lorraine, 2012. http://www.theses.fr/2012LORR0057/document.

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Les propriétés physiques et thermodynamiques des métaux liquides dépendent de la structure électronique. La structure ionique est décrite soit par la fonction de corrélation de paires dans l'espace réel ou par le facteur de structure dans l'espace réciproque. Celui-ci est directement accessible par diffraction de neutrons ou de rayons X. Le formalisme du pseudopotentiel nous permet de construire le potentiel effectif interionique, ce dernier est utilisé dans la simulation par dynamique moléculaire pour étudier les propriétés statiques comme la structure atomique et les propriétés dynamiques co

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Hliwa, Mohamed. "Traitement simplifie des interactions moleculaires en chimie quantique." Toulouse 3, 1988. http://www.theses.fr/1988TOU30038.

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Calculs ab initio sur le systeme hautement degenere cr h: mise en evidence d'un fort couplage entre etats ioniques et neutres et analyse des fonctions d'onde dans une description diabatique. Proposition d'une methode perturbative pour calcul des energies de dispersion entre un systeme versatil a (decrit dans une grande base) et un systeme quasi passif b (traite a l'approximation en coeur gele et caracterise par sa polarisabilite); calcul scf + ci de (a + b gele), du champ electrique exerce par a sur b, et de ses fluctuations, a l'aide d'un hamiltonien effectif; application a l'etude des courbe

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Książki na temat "Modèle pseudopotential"

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Dyall, Kenneth G., and Knut Faegri. Introduction to Relativistic Quantum Chemistry. Oxford University Press, 2007. http://dx.doi.org/10.1093/oso/9780195140866.001.0001.

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This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagn

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Części książek na temat "Modèle pseudopotential"

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Baryakhtar, V. G., E. V. Zarochentsev, and E. P. Troitskaya. "Pseudopotentials and Screening Used in Models of the Adiabatic Potential of Metals." In Theory of Adiabatic Potential and Atomic Properties of Simple Metals. CRC Press, 2024. http://dx.doi.org/10.1201/9781003580638-2.

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Chelikowsky, James R. "Pseudopotential methods." In Reference Module in Materials Science and Materials Engineering. Elsevier, 2022. http://dx.doi.org/10.1016/b978-0-323-90800-9.00122-0.

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Dolg, Michael, and Xiaoyan Cao. "Relativistic Pseudopotentials." In Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. Elsevier, 2023. http://dx.doi.org/10.1016/b978-0-12-821978-2.00086-6.

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Schrader, D. M., T. Yoshida, and K. Iguchi. "Binding energies of positronium fluoride and positronium bromide by the model potential quantum Monte Carlo method." In Quantum Monte Carlo. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.0091.

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Abstract This paper and a companion paper0 describe three pseudopotential QMC calculations for the positronium halides PsF, PsCl, and PsBr with accuracies and reliabilities not previously available. These three compounds have a fleeting lifetime sufficiently long that time-independent nonrelativistic quantum mechanics should give good estimates of their energies but too short to allow direct measurements of those energies. Earlier estimates of several types and calculations at the Hartree-Fock level had given a wide spread in predictions of the binding energies of positronium to the halide ion

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Moriarty, John A. "High-Temperature Properties, Melting and Phase Diagrams." In Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys. Oxford University PressOxford, 2023. http://dx.doi.org/10.1093/oso/9780198822172.003.0008.

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Abstract In this chapter, the treatment of thermodynamic properties, phase stability and phase transitions in metals via quantum-based interatomic potentials (QBIPs) is extended to high temperature (high T), including anharmonic vibrational effects in the solid, liquid-state structure and energetics and pressure-temperature phase diagrams. In addition to standard molecular dynamics (MD) techniques, the tools of reversible-scaling MD and variational perturbation theory are introduced to obtain accurate solid and liquid free energies. Respective pair and multi-ion QBIPs from generalized pseudopo

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Hood, R. Q., M. Y. Chou, A. J. Williamson, G. Rajagopal, R. J. Needs, and W. M. C. Foulkes. "Quantum Monte Carlo investigation of exchange and correlation in silicon." In Quantum Monte Carlo. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.00110.

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Abstract QMC calculations can be used to calculate wavefunctions, electron densities, and a wide variety of functions and integrals, all of which may in turn be useful in improving other types of electronic structure calculations. In this variational QMC study of diamond-structure silicon, the quantities of central importance in Kohn-Sham density functional theory were calculated and compared to those from local-density and average-density approximations. In this case, the quantities were the coupling-constantintegrated pair correlation function, the exchange-correlation hole, and the exchange

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Streszczenia konferencji na temat "Modèle pseudopotential"

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De la Torre Pari, S. A., F. F. H. Aragón, L. Villegas-Lelovsky, and D. G. Pacheco Salazar. "A DFT study of structural and electronic properties of anatase TiO2 phase with Ni and oxygen vacancies impurities." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020136.

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In the present work, first-principle theory using the functional density theory (DFT) was used in the ABINIT software package using the PBE pseudopotential (norm-conserving pseudopotentials). To determine the structural parameters such as lattice constant, Bulk modules, and energy formation, for the TiO2 anatase phase doped with substitutional and interstitial nickel impurity, oxygen vacancies (VO) are also included in the present work. For this study, the 2x1x1 supercells with 24 atoms and 2x2x1 with 48 atoms were used. Different types of Ni dopants and oxygen vacancies were considered for en

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De la Torre Pari, S. A., F. F. H. Aragón, L. Villegas-Lelovsky, and D. G. Pacheco Salazar. "A DFT study of structural and electronic properties of anatase TiO2 phase with Ni and oxygen vacancies impurities." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020106.

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In the present work, first-principle theory using the functional density theory (DFT) was used in the ABINIT software package using the PBE pseudopotential (norm-conserving pseudopotentials). To determine the structural parameters such as lattice constant, Bulk modules, and energy formation, for the TiO2 anatase phase doped with substitutional and interstitial nickel impurity, oxygen vacancies (VO) are also included in the present work. For this study, the 2x1x1 supercells with 24 atoms and 2x2x1 with 48 atoms were used. Different types of Ni dopants and oxygen vacancies were considered for en

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Li, Shunyang, Li Wan, Nan Gui, Xingtuan Yang, Jiyuan Tu, and Shengyao Jiang. "A Modified Pseudopotential Lattice Boltzmann Model With Improved Thermodynamic Consistency for Circular Interface." In 2024 31st International Conference on Nuclear Engineering. American Society of Mechanical Engineers, 2024. http://dx.doi.org/10.1115/icone31-136142.

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Abstract The pseudopotential model offers a straightforward solution for multiphase flow. However, it falls short in precisely predicting thermodynamic density and pressure for droplets and bubbles, potentially introducing errors in multiphase flow simulations. This paper introduces a modified pseudopotential lattice Boltzmann method to address the limitation. The model incorporates the equation of state by introducing an external force and modifies the effective mass to ensure thermodynamic consistency, eliminating the need for additional parameters to adjust the equilibrium density of liquid

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Zhao, Wandong, Ben Xu, and Ying Zhang. "Three-Dimensional Multiple-Relaxation-Time Lattice Boltzmann Simulation of Vapor Condensation on Subcooled Wall." In ASME 2018 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/imece2018-88490.

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Oscillating flows and multiphase heat transfer processes frequently occur in many engineering and scientific applications and systems, as is the case in enhanced geothermal energy, CO2 sequestration and storage, and in evaporation in soil, to name a few. Nevertheless, modeling of such flows is a rather challenging task due to the complex interfacial dynamics among different phases and solid porous structures. Over the decades, several types of Lattice Boltzmann (LB) models for multiphase flows have been developed under different physical pictures, for example the color-gradient model, Single-R

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Carlos-Chilo, A. F., F. F. H. Aragon, L. Villegas-Lelovsky, and D. G. Pacheco-Salazar. "Ab-initio Calculations of Structural Parameters, Band Structure and Density of States of Delafossite CuAlO." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020143.

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Delafossite CuAlO2 is a p-type transparent semiconductor oxide with space group R-3m (N°166) is a material with extended applications in different fields. Structural parameters, band structure, and density of CuAlO2 have been investigated in the light of the Density Functional Theory (DFT) using PBE pseudopotentials (norm-conserving pseudopotentials). Our calculations are performed with the ABINIT package using cut-off energy of 100 Hartree, showing convergence to cut-off energy up to 30 Hartree. The lattice parameters of CuAlO2 obtained after the relaxation process are a = b = 2.904 Å and c =

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Janz, S., H. M. Van Driel, and John E. Sipe. "Origin of anisotropic second harmonic generation in elemental metals." In OSA Annual Meeting. Optica Publishing Group, 1987. http://dx.doi.org/10.1364/oam.1987.wr4.

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The optical second harmonic (SH) response of single-crystal cubic metals, Al and Cu, have been investigated theoretically and experimentally. Experimentally, we have observed SH generation from (111) and (100) surfaces in air using linearly polarized nanosecond pulses with wavelengths of 1.06, 0.68, and 0.63 µm. The SH generation efficiency was found to exhibit strong anisotropy as a crystal is rotated about its surface normal. These results together with the experimental results of Tom and Aumiller1 on (111) Cu indicate that, whereas the free electron contribution dominates the linear optical

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Pala, Marco G., Oves Badami, and David Esseni. "Transport models based on NEGF and empirical pseudopotentials: a computationally viable method for self-consistent simulation of nanoscale devices." In 2018 IEEE International Electron Devices Meeting (IEDM). IEEE, 2018. http://dx.doi.org/10.1109/iedm.2018.8614613.

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Zhao, Wandong, Ben Xu, and Ying Zhang. "Numerical Simulation of Oscillating Multiphase Heat Transfer in Parallel Plates Using Pseudopotential Multiple-Relaxation-Time Lattice Boltzmann Method." In ASME 2018 Power Conference collocated with the ASME 2018 12th International Conference on Energy Sustainability and the ASME 2018 Nuclear Forum. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/power2018-7544.

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Multiphase flows frequently occur in many important engineering and scientific applications, but modeling of such flows is a rather challenging task due to complex interfacial dynamics between different phases, let alone if the flow is oscillating in the porous media. Using humid air as the working fluid in the thermoacoustic refrigerator is one of the research focus to improve the thermoacoustic performance, but the corresponding effect is the condensation of humid air in the thermal stack. Due to the small sized spacing of thermal stack and the need to explore the detailed condensation proce

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Raporty organizacyjne na temat "Modèle pseudopotential"

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Straub, G., and J. Wills. Elastic moduli of copper: Electronic structure contributions from pseudopotentials and full-potential linear muffin-tin orbital band structure calculations. Office of Scientific and Technical Information (OSTI), 1989. http://dx.doi.org/10.2172/5309013.

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