Relevant bibliographies by topics / Periodic density functional theory

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Academic literature on the topic 'Periodic density functional theory'

Author: Grafiati
Published: 6 September 2023

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Dissertations / Theses on the topic "Periodic density functional theory"

1

Todorova, Tanya Kumanova. "Periodic density functional study on supported vanadium oxides." Doctoral thesis, Humboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I, 2007. http://dx.doi.org/10.18452/15680.

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Geträgerte Vanadiumoxidkatalysatoren sind wegen ihrer Vielseitigkeit bei Oxidationsreaktionen von großem Interesse. Der Schlüssel zum Verständnis der zugrunde liegenden Mechanismen ist ein weitreichendes Verständnis in die mikroskopische Struktur der Vanadiumoxide unter verschiedenen Bedingungen sowie die Art der Bindung an die Oberfläche des Trägers. In der vorliegenden Arbeit werden die Systeme Vanadiumoxid/Aluminiumoxid und Vanadiumoxid/Siliziumoxid mittels Dichtefunktionaltheorie in Kombination mit statistischer Thermodynamik untersucht. Als Modelle für Aluminiumoxid werden die s
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Lourenço, Mirtha Alejandra de Oliveira. "Tuning functionalized periodic mesoporous organosilicas for CO2/CH." Doctoral thesis, Universidade de Aveiro, 2016. http://hdl.handle.net/10773/21817.

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Doutoramento em Ciência e Engenharia de Materiais<br>Esta tese de doutoramento teve como principal objetivo a conceção de novas organossílicas mesoporosas periódicas (PMOs) para aplicação na separação de misturas gasosas de dióxido de carbono e metano. Materiais PMOs, com grupos fenileno e bifenileno bissililados, foram modificados por introdução de grupos funcionais amina, utilizando uma das seguintes metodologias: i) reação de co-condensação; ii) pós-modificação da ponte orgânica; iii) "grafting". O tamanho dos poros das PMOs funcionalizadas e não funcionalizadas foi definido pelo t
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Laino, Teodoro. "Multigrid QM/MM approaches in ab initio molecular dynamics." Doctoral thesis, Scuola Normale Superiore, 2006. http://hdl.handle.net/11384/85799.

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Burow, Asbjörn Manfred. "Methoden zur Beschreibung von chemischen Strukturen beliebiger Dimensionalität mit der Dichtefunktionaltheorie unter periodischen Randbedingungen." Doctoral thesis, Humboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I, 2011. http://dx.doi.org/10.18452/16415.

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Die vorliegende Arbeit ist ein Beitrag auf dem Gebiet der theoretischen Chemie und beschäftigt sich mit der Entwicklung effizienter Berechnungsmethoden für die Elektronendichte und die Energie des Grundzustands molekularer und periodischer Systeme im Rahmen der Kohn-Sham-Dichtefunktionaltheorie (Kohn-Sham-DFT) und unter Verwendung von lokalen Basisfunktionen. Im Vordergrund steht dabei die einheitliche Beschreibung von Molekülen und ausgedehnten Systemen beliebiger Periodizität (zum Beispiel Volumenkristalle, dünne Filme und Polymere) mit einfachen Algorithmen bei einem hohen Maß an numerische
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5

Schweigert, Igor Vitalyevich. "Ab initio Density Functional Theory." [Gainesville, Fla.] : University of Florida, 2005. http://purl.fcla.edu/fcla/etd/UFE0011614.

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Laming, Gregory John. "Density functional theory for molecules." Thesis, University of Cambridge, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.336907.

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7

Chan, G. K. L. "Aspects of density functional theory." Thesis, University of Cambridge, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.597413.

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The first part of our work, we describe investigations into the formal and conceptual aspects of density functional theory. These have been in four main areas. The first, is the theory of the derivative discontinuity, where we extended the theory to density matrix functionals, and carried out calculations of the effects of the discontinuity. Our second investigation concerned a new channel concept, namely, the shape and local chemical potentials. These describe the electron donating or accepting power of a density fragment. We demonstrated in simple model systems, that chemical features such a
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8

Esplugas, Ricardo Oliveira. "Density functional theory and time-dependent density functional theory studies of copper and silver cation complexes." Thesis, University of Sussex, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.496931.

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A particular emphasis of this thesis has been to provide insight into the underlying stability of these complexes and hence interpret experimental data, and to establish the development of solvation shell structure and its effect on reactivity and excited states. Energy decomposition analysis, fragment analysis and charge analysis has been used throughout to provide deeper insight into the nature of the bonding in these complexes. This has also been used successfully to explain observed preferential stability and dissociative loss products.
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Taga, Adrian. "Materials Engineering Using Density Functional Theory." Doctoral thesis, KTH, Materials Science and Engineering, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3809.

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<p>This doctoral thesis presents density functionalcalculations applied in several domains of interest in solidstate physics and materials science. Non-collinear magnetismhas been studied both in an artificial multi-layer structure,which could have technological relevance as a magnetic sensordevice, and as excitations in 3d ferromagnets. The intricatebulk crystal structure of γ-alumina has been investigated.An improved embedded cluster method is developed and applied tostudy the geometric and electronic structures and opticalabsorption energies of neutral and positively charged oxygenvacancies
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10

Kaduk, Benjamin James. "Constrained Density-Functional Theory--Configuration Interaction." Thesis, Massachusetts Institute of Technology, 2012. http://hdl.handle.net/1721.1/73175.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2012.<br>This electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.<br>Cataloged from student-submitted PDF version of thesis.<br>Includes bibliographical references (p. 117-136).<br>In this thesis, I implemented a method for performing electronic structure calculations, "Constrained Density Functional Theory-- Configuration Interaction" (CDFT-CI), which builds upon the computational strengths of Density Functional Theory and improv
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