Tesis sobre el tema "Electron density functionals"
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Lancaster, Kelly. "Intramolecular electron transfer in mixed-valence triarylamines". Diss., Atlanta, Ga. : Georgia Institute of Technology, 2009. http://hdl.handle.net/1853/31709.
Texto completoCommittee Chair: Bredas, Jean-Luc; Committee Member: Kippelen, Bernard; Committee Member: Marder, Seth; Committee Member: Orlando, Thomas; Committee Member: Sherrill, David. Part of the SMARTech Electronic Thesis and Dissertation Collection.
唐素明 y So-ming Glenna Tong. "Theoretical studies of transition metal containing diatomics and DNA electron transfer". Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2002. http://hub.hku.hk/bib/B31244828.
Texto completoDinte, Bradley Paul y n/a. "Novel Constraints in the Search for a Van Der Waals Energy Functional". Griffith University. School of Science, 2004. http://www4.gu.edu.au:8080/adt-root/public/adt-QGU20050825.154126.
Texto completoWorsnop, S. Kent. "Novel tools for studying electron densities, investigation and design of exchange-correlation functionals for density functional theory". Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape7/PQDD_0016/NQ49300.pdf.
Texto completoWatrous, Mitchell James. "Finite temperature densities via the Green's-function method with application to electron screening in plasmas /". Thesis, Connect to this title online; UW restricted, 1997. http://hdl.handle.net/1773/9705.
Texto completoBraden, Dale Andrew. "Part 1--Elucidation of the structure and properties of 19-electron organometallic complexes using density functional theory ; Part 2--Solvent cage effects--identification of solvent and solute characteristics which influence the recombination efficiency of geminate radicals /". view abstract or download file of text, 2000. http://wwwlib.umi.com/cr/uoregon/fullcit?p9963443.
Texto completoTypescript. Includes vita and abstract. Includes bibliographical references (leaves 159-176). Also available for download via the World Wide Web; free to University of Oregon users. Address:http://wwwlib.umi.com/cr/uoregon/fullcit?p9963443.
Thulasi, Sunita. "Theory of the two-dimensional airy electron gas Hartee-Fock and density-functional studies /". Diss., Columbia, Mo. : University of Missouri-Columbia, 2006. http://hdl.handle.net/10355/4111.
Texto completoThe entire dissertation/thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file (which also appears in the research.pdf); a non-technical general description, or public abstract, appears in the public.pdf file. Title from title screen of research.pdf file viewed on (May 17, 2007) Vita. n following parenthesis in formula (LaTiO₃) should be subscript. Includes bibliographical references.
D'Acchioli, Jason S. "On the nature of the electronics structure of metal-metal quadruply bonded complexes". Connect to resource, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1126621699.
Texto completoTitle from first page of PDF file. Document formatted into pages; contains xii, 286 p.; also includes graphics (some col.). Includes bibliographical references (p. 273-286). Available online via OhioLINK's ETD Center
Brett, Constance M. "Investigation of the structure and bonding of metal complexes through the use of density functional theory". Connect to this title online, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1118688725.
Texto completoTitle from first page of PDF file. Document formatted into pages; contains xxxi, 309 p.; also includes graphics Includes bibliographical references. Available online via OhioLINK's ETD Center
Dogbe, John Kofi. "Comparing cluster and slab model geometries from density functional theory calculations of si(100)-2x1 surfaces using low-energy electron diffraction". abstract and full text PDF (free order & download UNR users only), 2007. http://0-gateway.proquest.com.innopac.library.unr.edu/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:3258835.
Texto completoMahler, Andrew. "The One Electron Basis Set: Challenges in Wavefunction and Electron Density Calculations". Thesis, University of North Texas, 2016. https://digital.library.unt.edu/ark:/67531/metadc849642/.
Texto completoStauffert, Oliver [Verfasser] y Michael [Akademischer Betreuer] Walter. "Electron-phonon coupling with density functional theory". Freiburg : Universität, 2019. http://d-nb.info/1191689328/34.
Texto completoZawadzki, Krissia de. "Density-functional theory for single-electron transistors". Universidade de São Paulo, 2018. http://www.teses.usp.br/teses/disponiveis/76/76131/tde-24102018-165237/.
Texto completoO estudo de propriedades de transporte em dispositivos nano estruturados e junções moleculares tornou-se um tópico de grande interesse com a recente demanda por novas tecnologias quânticas. Grande parte do nosso conhecimento tem sido guiado por trabalhos experimentais e teóricos de um dispositivo conhecido como transístor de um elétron (SET), o qual é constituído por um ponto quântico acoplado a dois gases de elétrons independentes. O SET é particularmente interessante devido as suas propriedades de transporte a baixas temperaturas, as quais são governadas pelo efeito Kondo. Uma dificuldade metodológica, no entanto, tem barrado novos avanços teóricos para se obter uma descrição precisa de dispositivos realistas. Por um lado, a teoria do funcional da densidade (DFT), uma das ferramentas mais convenientes para calcular a estrutura eletrônica de materiais complexos, provê uma descrição apenas qualitativa das propriedades de transporte de transístores quânticos a baixas temperaturas. Por outro lado, uma descrição quantitativa satisfatória do SET a baixas temperaturas, tal como a modelagem e solução do modelo de Anderson via métodos exatos, é incapaz de levar em conta características realistas de dispositivos complexos, tal como geometria, estrutura de bandas e interações inter eletrônicas nos gases de elétrons. Embora a DFT os descreva bem, ela é inadequada para tratar correlações introduzidas pelo ponto quântico. Na presente tese propomos uma alternativa para este dilema. Nossa contribuição é fundamentada em conceitos de grupo de renormalização (RG). Especificamente, mostramos que, em condições de interesse experimental, os regimes de altas e baixas temperaturas em um SET correspondem aos pontos fixos de acoplamento fraco e forte do Hamiltoniano de Anderson. Baseando-nos em na análise do RG, mostramos que, no ponto fixo de baixas temperaturas, o emaranhamento entre a impureza e os spins dos gases eletrônicos introduz correlações não-locais que não podem ser descritas com abordagens DFT baseadas em aproximações locais ou quase locais para o potencial de troca e correlação. Em contraste, o ponto fixo de acoplamento fraco pode ser descrito por aproximações locais. Com o objetivo de obter uma descrição realista das propriedades de transístores quânticos, propomos um procedimento auto-consistente que começa do ponto fixo de acoplamento fraco e se aproveita de um método numérico eficiente para levar o Hamiltoniano para o ponto fixo de acoplamento forte. Nossa abordagem emprega DFT para tratar o sistema no limite de acoplamento fraco e o método de Grupo de Renormalização Numérico (NRG) para obter propriedades no regime de acoplamento forte. Como ilustração, aplicamos o procedimento para um transístor de um elétron modelado através do Hamiltoniano de Hubbard generalizado. Analisamos a dependência térmica da condutância no SET discutindo seu comportamento a baixas temperatura e comparamos nossos resultados com outras abordagens auto-consistentes e resultados experimentais.
Armiento, Rickard. "The many-electron energy in density functional theory : from exchange-correlation functional design to applied electronic structure calculations". Doctoral thesis, Stockholm : AlbaNova Universitetscentrum, Skolan för Teknikvetenskap, Kungliga Tekniska högskolan, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-428.
Texto completoVoloshina, Elena, Denis Usvyat, Martin Schütz, Yuriy Dedkov y Beate Paulus. "On the physisorption of water on graphene: a CCSD(T) study". Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-138776.
Texto completoDieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich
Coe, Jeremy Patrick. "Entanglement and density-functional theory in two-electron systems". Thesis, University of York, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.521163.
Texto completoBhandari, Srijana. "AN ELECTRONIC STRUCTURE APPROACH TO UNDERSTAND CHARGE TRANSFERAND TRANSPORT IN ORGANIC SEMICONDUCTING MATERIALS". Kent State University / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=kent1606836665551399.
Texto completoVoloshina, Elena, Denis Usvyat, Martin Schütz, Yuriy Dedkov y Beate Paulus. "On the physisorption of water on graphene: a CCSD(T) study". Royal Society of Chemistry, 2011. https://tud.qucosa.de/id/qucosa%3A27779.
Texto completoDieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich.
Ramsden, James. "Properties of exact density functionals for electronic quantum transport". Thesis, University of York, 2013. http://etheses.whiterose.ac.uk/6189/.
Texto completoManoli, Soheil Dimitri. "The generalized exchange local spin density-functional theory /". Thesis, McGill University, 1986. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=75359.
Texto completoThe LSD GX exchange density is corrected for self-interaction (SI) by splitting the total Fermi hole correlation factor into pure-exchange and self-interaction holes.
These new LSD and SI corrected schemes are compared to each other. They also compare very well theoretically and numerically (total energies and eigenvalues) with other local schemes current in the literature.
New equations for the IP and electronegativities of the atoms in these local schemes are derived which give good results.
Koivisto, Michael William. "Study of a non-interacting, nonuniform electron gas in two dimensions". Thesis, Kingston, Ont. : [s.n.], 2007. http://hdl.handle.net/1974/905.
Texto completoVan, Caillie Carole. "Electronic structure calculations using time-dependent density functional theory". Thesis, University of Cambridge, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.621205.
Texto completoDednam, Wynand. "Atomistic simulations of competing influences on electron transport across metal nanocontacts". Thesis, Universidad de Alicante, 2019. http://hdl.handle.net/10500/26155.
Texto completoPhysics
Ph. D. (Physics)
Zhang, Lei y 張磊. "First principle calculation: current density in AC electric field". Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2009. http://hub.hku.hk/bib/B43278437.
Texto completoZhang, Lei. "First principle calculation : current density in AC electric field /". Click to view the E-thesis via HKUTO, 2009. http://sunzi.lib.hku.hk/hkuto/record/B43278437.
Texto completoOprea, Corneliu I. "Density Functional Response Theory with Applications to Electron and Nuclear Magnetic Resonance". Doctoral thesis, Stockholm, : Bioteknologi, Kungliga Tekniska högskolan, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4367.
Texto completoGabriel, Margaret A. "Electronic defects in amorphous silicon dioxide /". Thesis, Connect to this title online; UW restricted, 2007. http://hdl.handle.net/1773/8553.
Texto completoCranswick, Matthew A. "Gas-phase Photoelectron Spectroscopy and Computational Studies of Metal-thiolate Interactions: Implications to Biological Electron Transfer". Diss., The University of Arizona, 2008. http://hdl.handle.net/10150/195569.
Texto completoKowalczyk, Timothy Daniel. "Excited states and electron transfer in solution : models based on density functional theory". Thesis, Massachusetts Institute of Technology, 2012. http://hdl.handle.net/1721.1/73432.
Texto completoCataloged from student-submitted PDF version of thesis.
Includes bibliographical references (p. 161-185).
Our understanding of organic materials for solar energy conversion stands to benefit greatly from accurate, computationally tractable electronic structure methods for excited states. Here we apply two approaches based on density functional theory (DFT) to predict excitation energies and electron transfer parameters in organic chromophores and semiconductors in solution. First, we apply constrained DFT to characterize charge recombination in a photoexcited donor-acceptor dyad and to understand the photophysical behavior of a fluorescent sensor for aqueous zinc. Second, we discover that the delta-self-consistent-field ([Delta]SCF) approach to excited states in DFT offers accuracy comparable to that of the better-established but more indirect linear-response time-dependent DFT approach, and we offer some justification for the similarity. Finally, we investigate a spin-restricted analog of [Delta]SCF known as restricted open-shell Kohn-Sham (ROKS) theory. We resolve a known ambiguity in the formal solution of the ROKS equations for the singlet excited state by presenting a self-consistent implementation of ROKS with respect to the mixing angle between the two open shells. The excited state methods developed and applied in this work contribute to the expanding toolkit of electronic structure theory for challenging problems in the characterization and design of organic materials.
by Timothy Daniel Kowalczyk.
Ph.D.
Wijewardane, Harshani Ovamini. "Nonlinear intersubband dynamics in semiconductor nanostructures". Diss., Columbia, Mo. : University of Missouri-Columbia, 2007. http://hdl.handle.net/10355/4744.
Texto completoThe entire dissertation/thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file (which also appears in the research.pdf); a non-technical general description, or public abstract, appears in the public.pdf file. Title from title screen of research.pdf file (viewed on December 17, 2007) Vita. Includes bibliographical references.
Östlin, Andreas. "Electronic structure studies and method development for complex materials". Doctoral thesis, KTH, Tillämpad materialfysik, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-167109.
Texto completoQC 20150522
Jenkins, Anne Ceri. "Applications of spin-polarised relativistic scattering theory to the calculation of the electronic properties of heavy metals and alloys". Thesis, Keele University, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.321408.
Texto completoOdavić, Jovan Verfasser], Volker [Akademischer Betreuer] [Meden, Herbert [Akademischer Betreuer] Schoeller y Nicole [Akademischer Betreuer] Helbig. "Density oscillations of one-dimensional correlated electron systems from density functional theory / Jovan Odavić ; Volker Meden, Herbert Schoeller, Nicole Helbig". Aachen : Universitätsbibliothek der RWTH Aachen, 2019. http://d-nb.info/1195151691/34.
Texto completoWood, Hayley Marie. "Density functional studies of relativistic effects on molecular properties". Thesis, University of Manchester, 2013. https://www.research.manchester.ac.uk/portal/en/theses/density-functional-studies-of-relativistic-effects-on-molecular-properties(9f362361-5c09-4b35-a296-dec927ce7b7b).html.
Texto completoBotti, Silvana. "Electronic excitations in complex systems: beyond density functional theory for real materials". Habilitation à diriger des recherches, Université Claude Bernard - Lyon I, 2010. http://tel.archives-ouvertes.fr/tel-00520068.
Texto completoSena, A. M. P. "Density functional theory studies of surface interactions and electron transfer in porphyrins and other molecules". Thesis, University College London (University of London), 2010. http://discovery.ucl.ac.uk/147572/.
Texto completoHellström, Matti. "Chemistry and Physics of Cu and H2O on ZnO Surfaces : Electron Transfer, Surface Triangles, and Theory". Doctoral thesis, Uppsala universitet, Strukturkemi, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-236302.
Texto completoIusan, Diana Mihaela. "Density Functional Theory Applied to Materials for Spintronics". Doctoral thesis, Uppsala universitet, Materialteori, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-119887.
Texto completoZhan, Yuxuan. "Model-based high-density functional diffuse optical tomography of human brain". Thesis, University of Birmingham, 2013. http://etheses.bham.ac.uk//id/eprint/4450/.
Texto completoOdell, Anders. "Quantum transport in photoswitching molecules : An investigation based on ab initio calculations and Non Equilibrium Green Function theory". Licentiate thesis, KTH, Materials Science and Engineering, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4790.
Texto completoMolecular electronics is envisioned as a possible next step in device miniaturization. It is usually taken to mean the design and manufacturing of electronic devices and applications where organic molecules work as the fundamental functioning unit. It involves the easurement and manipulation of electronic response and transport in molecules attached to conducting leads. Organic molecules have the advantages over conventional solid state electronics of inherent small sizes, endless chemical diversity and ambient temperature low cost manufacturing.
In this thesis we investigate the switching and conducting properties of photochromic dithienylethene derivatives. Such molecules change their conformation in solution when acted upon by light. Photochromic molecules are attractive candidates for use in molecular electronics because of the switching between different states with different conducting properties. The possibility of optically controlling the conductance of the molecule attached to leads may lead to new device implementations.
The switching reaction is investigated with potential energy calculations for different values of the reaction coordinate between the closed and the open isomer. The electronic and atomic structure calculations are performed with density functional theory (DFT). It is concluded that there is a large potential energy barrier separating the open and closed isomer and that switching between open and closed forms must involve excited states.
The conducting properties of the molecule inserted between gold leads is calculated within the Non Equilibrium Green Function theory. The transmission function is calculated for the two isomers with different basis sizes for the gold contacts, as well as the electrostatic potential, for finite applied bias voltages. We conclude that a Au 6s basis give qualitatively the same result as a Au spd basis close to the Fermi level. The transmission coefficient at the Fermi energy is around 10 times larger in the closed molecule compared to the open. This will result in a large difference in conductivity. It is also found that the large difference in conductivity will remain for small applied bias voltages. The results are consistent with earlier work.
Morgan, Stewart H. "Density functional studies of nanomaterials with applications in electronic devices and hydrogen storage". Thesis, University College London (University of London), 2016. http://discovery.ucl.ac.uk/1508444/.
Texto completoCasadei, Marco [Verfasser]. "Density-Functional Theory for f-Electron Systems: The alpha-gamma Phase Transition in Cerium / Marco Casadei". Berlin : Freie Universität Berlin, 2013. http://d-nb.info/104429423X/34.
Texto completoFisher, Harry. "First-principles investigation of electron-phonon interactions in novel superconductors". Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:1f2fee8c-28fa-4d2f-998f-ec6abf81de3e.
Texto completoLöfås, Henrik. "Computational Studies of Electron Transport in Nanoscale Devices". Doctoral thesis, Uppsala universitet, Materialteori, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-209261.
Texto completoMuscenti, Thomas Michael. "Density Functional Theory Study of Rutile SiO₂ Stishovite: An Electron Pair Description of Bulk and Surface Properties". Thesis, Virginia Tech, 2004. http://hdl.handle.net/10919/10179.
Texto completoMaster of Science
Wang, Baochang. "Electronic Structure and Optical Properties of Solar Energy Materials". Doctoral thesis, KTH, Flerskalig materialmodellering, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-145625.
Texto completoQC 20140603
Aryal, Sita Ram Ching Wai-Yim. "Density functional calculations of the electronic structure of aluminosilicate polymorphs (Al₂SiO₅) and mullite". Diss., UMK access, 2007.
Buscar texto completo"A thesis in physics." Typescript. Advisor: Wai-Yim Ching. Vita. Title from "catalog record" of the print edition Description based on contents viewed Sept. 12, 2008. Includes bibliographical references (leaves 53-58). Online version of the print edition.
Gunasinghe, Rosi Najeela. "Structural and electronic properties of boron nano structures: A dispersion-corrected density functional study". DigitalCommons@Robert W. Woodruff Library, Atlanta University Center, 2012. http://digitalcommons.auctr.edu/dissertations/341.
Texto completoMartin, Claudia. "Density functional study of the electronic and magnetic properties of selected transition metal complexes". Doctoral thesis, Technische Universitaet Bergakademie Freiberg Universitaetsbibliothek "Georgius Agricola", 2014. http://nbn-resolving.de/urn:nbn:de:bsz:105-qucosa-134958.
Texto completoGhosh, Swarnava Ghosh. "Orbital-free density functional theory using higher-order finite differences". Thesis, Georgia Institute of Technology, 2015. http://hdl.handle.net/1853/53603.
Texto completo