Готові списки джерел за темами / Multirefence methods

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Добірка наукової літератури з теми "Multirefence methods"

Автор: Grafiati

Опубліковано: 13 квітня 2024

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Статті в журналах з теми "Multirefence methods"

Khedkar, Abhishek, and Michael Roemelt. "Modern multireference methods and their application in transition metal chemistry." Physical Chemistry Chemical Physics 23, no. 32 (2021): 17097–112. http://dx.doi.org/10.1039/d1cp02640b.

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Kong, Liguo. "Orbital invariance issue in multireference methods." International Journal of Quantum Chemistry 110, no. 14 (October 6, 2009): 2603–13. http://dx.doi.org/10.1002/qua.22401.

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Waigum, A., J. A. Black, and A. Köhn. "A generalized hybrid scheme for multireference methods." Journal of Chemical Physics 155, no. 20 (November 28, 2021): 204106. http://dx.doi.org/10.1063/5.0067511.

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Shiozaki, Toru, and Wataru Mizukami. "Relativistic Internally Contracted Multireference Electron Correlation Methods." Journal of Chemical Theory and Computation 11, no. 10 (September 25, 2015): 4733–39. http://dx.doi.org/10.1021/acs.jctc.5b00754.

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Harding, Lawrence B., Stephen J. Klippenstein, and James A. Miller. "Kinetics of CH + N2Revisited with Multireference Methods." Journal of Physical Chemistry A 112, no. 3 (January 2008): 522–32. http://dx.doi.org/10.1021/jp077526r.

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de Souza, Jhonathan Rosa, Matheus Morato F. de Moraes, Yuri Alexandre Aoto, and Paula Homem-de-Mello. "Can one use the electronic absorption spectra of metalloporphyrins to benchmark electronic structure methods? A case study on the cobalt porphyrin." Physical Chemistry Chemical Physics 22, no. 41 (2020): 23886–98. http://dx.doi.org/10.1039/d0cp04699j.

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Ruttink, Paul J. A. "On the Size Consistency of Multireference CEPA Methods." Collection of Czechoslovak Chemical Communications 70, no. 5 (2005): 638–56. http://dx.doi.org/10.1135/cccc20050638.

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The size consistency of various multireference coupled electron pair approaches (MRCEPA) is analysed. These methods include the MRCEPA0, MR averaged coupled pair functional (MR-ACPF), MR averaged quadratic coupled cluster (MR-AQCC), MR (singles and doubles) CEPA (MRDCEPA) and the recently proposed MR averaged CEPA (MR-ACEPA) methods. Test calculations on the O2 dimer show that a correct treatment of the variationally included (VI) terms such as in the MRDCEPA and MR-ACEPA methods is necessary for obtaining nearly size-consistent results. On the other hand, the results strongly suggest that it is impossible to obtain exact size consistency with any method employing the diagonal shift formalism. The analysis also shows that the size consistency error is not significantly affected by the exclusion principle violating (EPV) terms.

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So/lling, Theis I., David M. Smith, Leo Radom, Mark A. Freitag, and Mark S. Gordon. "Towards multireference equivalents of the G2 and G3 methods." Journal of Chemical Physics 115, no. 19 (November 15, 2001): 8758–72. http://dx.doi.org/10.1063/1.1411998.

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Park, Jae Woo, Rachael Al-Saadon, Matthew K. MacLeod, Toru Shiozaki, and Bess Vlaisavljevich. "Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces." Chemical Reviews 120, no. 13 (April 2, 2020): 5878–909. http://dx.doi.org/10.1021/acs.chemrev.9b00496.

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Segarra-Martí, Javier, and Pedro B. Coto. "A theoretical study of the intramolecular charge transfer in 4-(dimethylamino)benzethyne." Phys. Chem. Chem. Phys. 16, no. 46 (2014): 25642–48. http://dx.doi.org/10.1039/c4cp03436h.

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Більше джерел

Дисертації з теми "Multirefence methods"

Orlando, Roberto. "Exploration de nouveaux noyaux d'échange-corrélation dans l'équation de Bethe-Salpeter." Electronic Thesis or Diss., Toulouse 3, 2023. http://www.theses.fr/2023TOU30275.

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Le sujet de thèse porte sur de nouvelles approximations étudiées dans un formalisme basé sur une théorie des perturbations permettant de décrire de manière approchée les propriétés électroniques des systèmes à N corps. On excite un système avec une petite perturbation, en envoyant de la lumière sur celui-ci ou en lui appliquant un faible champ électrique, par exemple et le système "répond" à la perturbation, dans le cadre d'une réponse linéaire, ce qui signifie que la réponse du système Le système est proportionnel à la perturbation. Le but est de déterminer ce que l'on appelle les excitations neutres ou états liés du système, et plus particulièrement les excitations simples. Ceux-ci correspondent aux transitions de l'état fondamental vers un état excité. Pour ce faire, nous décrivons de manière simplifiée les interactions des particules d'un système à N corps en utilisant une interaction effective que nous moyennons sur l'ensemble du système. L'objectif d'une telle approche est de pouvoir étudier un système sans avoir à recourir au formalisme exact qui consiste à diagonaliser l'hamiltonien à N corps, ce qui n'est pas possible pour des système à plus de deux particules
The subject of the thesis focuses on new approximations studied in a formalism based on a perturbation theory allowing to describe the electronic properties of many-body systems in an approximate way. We excite a system with a small disturbance, by sending light on it or by applying a weak electric field to it, for example and the system "responds" to the disturbance, in the framework of linear response, which means that the response of the system is proportional to the disturbance. The goal is to determine what we call the neutral excitations or bound states of the system, and more particularly the single excitations. These correspond to the transitions from the ground state to an excited state. To do this, we describe in a simplified way the interactions of the particles of a many-body system using an effective interaction that we average over the whole system. The objective of such an approach is to be able to study a system without having to use the exact formalism which consists in diagonalizing the N-body Hamiltonian, which is not possible for systems with more than two particles

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Hanauer, Matthias [Verfasser]. "Internally contracted multireference coupled-cluster methods / Matthias Hanauer." Mainz : Universitätsbibliothek Mainz, 2013. http://d-nb.info/103434353X/34.

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Oliphant, Nevin Horace. "A multireference coupled-cluster method using a single-reference formalism." Diss., The University of Arizona, 1991. http://hdl.handle.net/10150/185629.

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The coupled-cluster (CC) equations including single, double, triple and quadruple excitations (CCSDTQ) are qraphically derived using Feynman diagrams. These equations are programmed and an iterative reduced linear equation method is used to solve these equations. A few points on the potential curves for the dissociation of some model systems with a single bond (LiH and Li₂) are calculated using CC doubles (CCD), singles and doubles (CCSD), singles, doubles and triples (CCSDT) and CCSDTQ. These calculations demonstrate the magnitude of the CC contributions arising from triple and quadruple excitation amplitudes to the stretching of a chemical bond. A multi-reference coupled-cluster singles and doubles (MRCCSD) method utilizing two reference determinants, which differ by a two electron excitation, is then proposed. One of these determinants is selected as the formal reference determinant. The proposed method is based on the single-reference coupled-cluster equations truncated after quadruples with appropriate restrictions placed on the triple and quadruple amplitudes to allow only those amplitudes which correspond to single and double excitations from the second reference determinant. The computational expense of this method is no more than twice that of singles and doubles from a single reference (CCSD). These equations are programmed and the potential curves for the dissociation of a few model systems with single bonds (LiH, BH, and H₂O) are calculated to demonstrate the correct bond dissociation properties of this method. These calculations also demonstrate how much of the CC energy contribution arising from the triple and quadruple excitation amplitudes can be attributed to single and double excitations from the second reference determinant.

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Stahlberg, Eric Alan. "Application of multireference based correlation methods to the study of weak bonding interactions /." The Ohio State University, 1991. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487759436325374.

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Lang, Lucas [Verfasser]. "Development of New Multistate Multireference Perturbation Theory Methods and Their Application / Lucas Lang." Bonn : Universitäts- und Landesbibliothek Bonn, 2020. http://d-nb.info/121913984X/34.

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Samanta, Pradipta Kumar [Verfasser], and Andreas [Akademischer Betreuer] Köhn. "Excitation energies and response properties of molecules using internally contracted multireference coupled cluster methods / Pradipta Kumar Samanta ; Betreuer: Andreas Köhn." Stuttgart : Universitätsbibliothek der Universität Stuttgart, 2017. http://d-nb.info/1153008548/34.

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Borin, Veniamin Aleksandrovich. "A Computational Study of Diiodomethane Photoisomerization." Bowling Green State University / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1477581227858711.

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Gobbo, João Paulo. "Estudo teórico de monocarbetos de metais de transição: MnC e CoC." Universidade de São Paulo, 2006. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-20092006-131517/.

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Neste trabalho, métodos ab initio multiconfiguracionais de alto nível foram empregados para estudar as estruturas eletrônicas e as ligações químicas de vários estados eletrônicos de dois monocarbetos de metais de transição do período 3d: MnC e CoC. Os estados eletrônicos quartetos, sextetos e octupletos energeticamente mais baixos do MnC, que estão correlacionados com os três mais baixos canais de dissociação, foram investigados teoricamente, pela primeira vez, com a abordagem Interação de Configurações Multiconfiguracional (MRCI), baseada em funções de onda do tipo Complete-Active-Space Self-Consistent-Field (CASSCF) e extensos conjuntos de bases atômicas. Energias de excitação, distâncias internucleares de equilíbrio, energias de dissociação e constantes espectroscópicas para todos os 36 estados serão apresentados. Fatores de Franck-Condon, coeficientes de Einstein e tempo de vida radioativa para a transição eletrônica X-A também serão mostrados. Sobre o monocarbeto de cobalto (CoC), os métodos CASSCF e Teoria da Perturbação de Segunda Ordem Multiconfiguracional (CASPT2) foram empregados para estudar seus estados eletrônicos dubletos mais baixos. Três novos estados foram identificados. O estado atribuído para a banda entre 13.000 14.500 cm-1 foi cofirmado, mas ao contrário do que foi sugerido, outra configuração eletrônica foi encontrada como a mais relevante para a descrição desse estado.
In this work, high level ab initio multiconfigurational methods were employed to study the electronic structures and chemical bondings of several electronic states of two 3d transition metal monocarbides: MnC and CoC. The lowest-lying quartet, sextet, and octuplet electronic states of MnC, correlating with the three lowest-lying atomic dissociation channels, were investigated theoretically for the first time, with state-of-the-art Multireference Configuration Interaction (MRCI) approach, based on Complete-Active-Space Self-Consistent-Field (CASSCF) wave functions and extensive basis sets. Excitation energies, equilibrium internuclear distances, dissociation energies, and spectroscopic constants for all 36 electronic states will be reported. Franck-Condon factos, Einstein coefficients, and radiative lifetimes for the X-A electronic transition will also be presented. As to the colbalt monocarbide (CoC), the CASSCF and Second Order Perturbation Theory (CASPT2) methods were employed to study its low-lying electronic dublet states. Three new states were identified. The results support the previous assignment fo the 13000 14500 cm-1, but unlike previous suggestions, another electronic configuration were found as the most important for the description of this state.

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Mück, Leonie Anna [Verfasser]. "Highly accurate quantum chemistry : spin-orbit splittings via multireference coupled-cluster methods and applications in heavy-atom main-group chemistry / Leonie Anna Mück." Mainz : Universitätsbibliothek Mainz, 2013. http://d-nb.info/1033731374/34.

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Dinescu, Adriana. "Metals in Chemistry and Biology: Computational Chemistry Studies." Thesis, University of North Texas, 2007. https://digital.library.unt.edu/ark:/67531/metadc3678/.

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Numerous enzymatic reactions are controlled by the chemistry of metallic ions. This dissertation investigates the electronic properties of three transition metal (copper, chromium, and nickel) complexes and describes modeling studies performed on glutathione synthetase. (1) Copper nitrene complexes were computationally characterized, as these complexes have yet to be experimentally isolated. (2) Multireference calculations were carried out on a symmetric C2v chromium dimer derived from the crystal structure of the [(tBu3SiO)Cr(µ-OSitBu3)]2 complex. (3) The T-shaped geometry of a three-coordinate β-diketiminate nickel(I) complex with a CO ligand was compared and contrasted with isoelectronic and isosteric copper(II) complexes. (4) Glutathione synthetase (GS), an enzyme that belongs to the ATP-grasp superfamily, catalyzes the (Mg, ATP)-dependent biosynthesis of glutathione (GSH) from γ-glutamylcysteine and glycine. The free and reactant forms of human GS (wild-type and glycine mutants) were modeled computationally by employing molecular dynamics simulations, as these currently have not been structurally characterized.

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Книги з теми "Multirefence methods"

R, Taylor Peter, and United States. National Aeronautics and Space Administration., eds. An ab initio study of the C₃(+) cation using multireference methods. 2nd ed. [Washington, DC: National Aeronautics and Space Administration, 1991.

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Hirao, K. Recent Advances in Multireference Methods. WORLD SCIENTIFIC, 1999. http://dx.doi.org/10.1142/4030.

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K, Hirao, ed. Recent advances in multireference methods. Singapore: World Scientific, 1999.

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Частини книг з теми "Multirefence methods"

Paldus, Josef, Jiří Pittner, and Petr Čársky. "Multireference Coupled-Cluster Methods: Recent Developments." In Challenges and Advances in Computational Chemistry and Physics, 455–89. Dordrecht: Springer Netherlands, 2010. http://dx.doi.org/10.1007/978-90-481-2885-3_17.

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Mášik, Jozef, and Ivan Hubač. "Multireference Brillouin—Wigner Coupled-Cluster Theory: Hilbert Space Approach." In Quantum Systems in Chemistry and Physics. Trends in Methods and Applications, 283–308. Dordrecht: Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-4894-8_16.

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Eliav, Ephraim, and Uzi Kaldor. "Relativistic Four-Component Multireference Coupled Cluster Methods: Towards A Covariant Approach." In Challenges and Advances in Computational Chemistry and Physics, 113–44. Dordrecht: Springer Netherlands, 2010. http://dx.doi.org/10.1007/978-90-481-2885-3_5.

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Kaldor, Uzi. "Atomic and Molecular Applications of the Multireference Coupled-Cluster Method." In Lecture Notes in Chemistry, 199–213. Berlin, Heidelberg: Springer Berlin Heidelberg, 1989. http://dx.doi.org/10.1007/978-3-642-93424-7_9.

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Kaldor, Uzi. "Multireference Coupled-Cluster Approach to Spectroscopic Constants: Molecular Geometries and Harmonic Frequencies." In Applied Many-Body Methods in Spectroscopy and Electronic Structure, 213–31. Boston, MA: Springer US, 1992. http://dx.doi.org/10.1007/978-1-4757-9256-0_8.

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Kaldor, Uzi. "Multireference many-body methods. Perspective on “Linked-cluster expansions for the nuclear many-body problem”." In Theoretical Chemistry Accounts, 276–77. Berlin, Heidelberg: Springer Berlin Heidelberg, 2000. http://dx.doi.org/10.1007/978-3-662-10421-7_33.

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Chattopadhyay, Sudip, Uttam Sinha Mahapatra, Pradipta Ghosh, and Debashis Mukherjee. "State-Specific Multireference Coupled Cluster-Based Methods for Potential Energy Surfaces and Their Approximate Variants." In ACS Symposium Series, 109–52. Washington, DC: American Chemical Society, 2002. http://dx.doi.org/10.1021/bk-2002-0828.ch006.

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"The Multireference CI Method." In Multiconfigurational Quantum Chemistry, 137–41. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2016. http://dx.doi.org/10.1002/9781119126171.ch11.

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"Multireference Perturbation Theory." In Many-Body Methods for Atoms and Molecules, 91–124. CRC Press, 2017. http://dx.doi.org/10.1201/9781315373881-11.

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"Multireference Perturbation Theory." In Many-Body Methods for Atoms and Molecules, 73–106. Taylor & Francis Group, 6000 Broken Sound Parkway NW, Suite 300, Boca Raton, FL 33487-2742: CRC Press, 2016. http://dx.doi.org/10.1201/9781315373881-5.

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Тези доповідей конференцій з теми "Multirefence methods"

McDouall, Joseph J. W., David Robinson, George Maroulis, and Theodore E. Simos. "Approximate Procedures in Multireference Perturbation Theory: Successes and Limitations." In Computational Methods in Science and Engineering. AIP, 2007. http://dx.doi.org/10.1063/1.2827011.

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Paldus, Josef, and Xiangzhu Li. "Multireference coupled-cluster approaches to excited states." In PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010). AIP Publishing LLC, 2015. http://dx.doi.org/10.1063/1.4906625.

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Yamaguchi, K., S. Yamanaka, H. Isobe, K. Kawakami, Y. Kitagawa, R. Takeda, T. Saito, et al. "Instability in Chemical Bonds from Broken-Symmetry Single-Reference to Symmetry-Adapted Multireference Approaches to Strongly Correlated Electron Systems." In COMPUTATIONAL METHODS IN MODERN SCIENCE AND ENGINEERING: Advances in Computational Science: Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008). AIP, 2009. http://dx.doi.org/10.1063/1.3117132.

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Nakata, Kazuto, Shusuke Yamanaka, Takeshi Ukai, Toshikazu Takada, Kizashi Yamaguchi, Theodore E. Simos, George Maroulis, George Psihoyios, and Ch Tsitouras. "Multireference Density Functional Study of Atomic and Molecular Magnetic Systems." In SELECTED PAPERS FROM ICNAAM-2007 AND ICCMSE-2007: Special Presentations at the International Conference on Numerical Analysis and Applied Mathematics 2007 (ICNAAM-2007), held in Corfu, Greece, 16–20 September 2007 and of the International Conference on Computational Methods in Sciences and Engineering 2007 (ICCMSE-2007), held in Corfu, Greece, 25–30 September 2007. AIP, 2008. http://dx.doi.org/10.1063/1.2997303.

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Shah, Parthiv N., Andrew White, Dan Hensley, Dimitri Papamoschou, and Håvard Vold. "Continuous-Scan Phased Array Measurement Methods for Turbofan Engine Acoustic Testing." In ASME Turbo Expo 2018: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/gt2018-77033.

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Imaging of aeroacoustic noise sources is routinely accomplished with geometrically fixed phased arrays of microphones. Several decades of research have gone into improvement and optimization of sensor layouts, selection of basis models, and deconvolution algorithms to produce sharper and more localized images of sound-producing regions in space. This paper explores an extension to conventional phased array measurements that uses slowly, continuously moving microphone arrays with and without coupling to rigid fixed arrays to improve image quality and better describe noise mechanisms on turbofan engine sources such as jet exhausts and turbomachinery components. Three approaches are compared in the paper: fixed receiver beamforming (FRBF), continuous-scan beamforming (CSBF), and multireference CSBF (MRCSBF). The third takes advantage of transfer function matrices formed between fixed and moving sensors to achieve effective virtual arrays with spatial density one to two orders of magnitude higher, with practical sensor budgets and scan speeds. The MRCSBF technique produces array sidelobe rejection that approaches the theoretical array pattern of a continuous 2-D aperture. The implications of this finding are that better source localization may be achieved with conventional delay and sum (DAS) beamforming (BF) with practical sensor budgets, and that an improved starting image of the sound source can be provided to deconvolution algorithms. These findings are demonstrated on analytical and experimental examples from a low-cost rotating phased array using point sound sources, as well as linear scanning array experiments of an impinging jets point source and a near-sonic jet nozzle exhaust.

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