Relevant bibliographies by topics / DFT. DFTB

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  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
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Academic literature on the topic 'DFT. DFTB'

Author: Grafiati
Published: 4 June 2021
Last updated: 2 February 2022

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Journal articles on the topic "DFT. DFTB"

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Elstner, Marcus, and Gotthard Seifert. "Density functional tight binding." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372, no. 2011 (March 13, 2014): 20120483. http://dx.doi.org/10.1098/rsta.2012.0483.

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This paper reviews the basic principles of the density-functional tight-binding (DFTB) method, which is based on density-functional theory as formulated by Hohenberg, Kohn and Sham (KS-DFT). DFTB consists of a series of models that are derived from a Taylor series expansion of the KS-DFT total energy. In the lowest order (DFTB1), densities and potentials are written as superpositions of atomic densities and potentials. The Kohn–Sham orbitals are then expanded to a set of localized atom-centred functions, which are obtained for spherical symmetric spin-unpolarized neutral atoms self-consistently. The whole Hamilton and overlap matrices contain one- and two-centre contributions only. Therefore, they can be calculated and tabulated in advance as functions of the distance between atomic pairs. The second contributions to DFTB1, the DFT double counting terms, are summarized together with nuclear repulsion energy terms and can be rewritten as the sum of pairwise repulsive terms. The second-order (DFTB2) and third-order (DFTB3) terms in the energy expansion correspond to a self-consistent representation, where the deviation of the ground-state density from the reference density is represented by charge monopoles only. This leads to a computationally efficient representation in terms of atomic charges (Mulliken), chemical hardness (Hubbard) parameters and scaled Coulomb laws. Therefore, no additional adjustable parameters enter the DFTB2 and DFTB3 formalism. The handling of parameters, the efficiency, the performance and extensions of DFTB are briefly discussed.
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Lee, Ka Hung, Van Quan Vuong, Victor Fung, De-en Jiang, and Stephan Irle. "Density-Functional Tight-Binding for Platinum Clusters and Bulk: Electronic vs Repulsive Parameters." MRS Advances 4, no. 33-34 (2019): 1821–32. http://dx.doi.org/10.1557/adv.2019.284.

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ABSTRACTWe present a general purpose Pt-Pt density-functional tight-binding (DFTB) parameter for Pt clusters as well as bulk, using a genetic algorithm (GA) to automatize the parameterization effort. First we quantify the improvement possible by only optimizing the repulsive potential alone, and second we investigate the effect of improving the electronic parameter as well. During both parameterization efforts we employed our own training set and test sets, with one set containing ∼20,000 spin-polarized DFT structures. We analyze the performance of our two DFTB Pt-Pt parameter sets against density functional theory (DFT) as well as an earlier DFTB Pt-Pt parameters. Our study sheds light on the role of both repulsive and electronic parameters with regards to DFTB performance.
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Aktürk, Abdurrahman, and Ali Sebetci. "BH-DFTB/DFT calculations for iron clusters." AIP Advances 6, no. 5 (May 2016): 055103. http://dx.doi.org/10.1063/1.4948752.

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Jahangiri, Soran, and Nicholas J. Mosey. "Effects of reduced dimensionality on the properties of magnesium hydroxide and calcium hydroxide nanostructures." Physical Chemistry Chemical Physics 19, no. 3 (2017): 1963–74. http://dx.doi.org/10.1039/c6cp07968g.

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Pal, Amrita, Lai Kai Wen, Chia Yao Jun, Il Jeon, Yutaka Matsuo, and Sergei Manzhos. "Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties." Phys. Chem. Chem. Phys. 19, no. 41 (2017): 28330–43. http://dx.doi.org/10.1039/c7cp05290a.

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Dominguez-Flores, Fabiola, Elizabeth Santos, Wolfgang Schmickler, and Fernanda Juarez. "Interaction between chloride ions mediated by carbon nanotubes: a chemical attraction." Journal of Solid State Electrochemistry 24, no. 11-12 (September 15, 2020): 3207–14. http://dx.doi.org/10.1007/s10008-020-04802-z.

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Abstract The interaction between two Cl− ions separated by the wall of a narrow carbon nanotube has been investigated by density functional theory (DFT) and by DFT-based tight binding (DFTB+). The direct Coulomb interaction between the ions is screened by the nanotube, no matter if the latter is conducting or semiconducting. The presence of the ions induces changes in the electronic density of states of the nanotube, which results in an effective attraction between the ions of the order of 0.2–0.3 eV. The interaction of the outside ions with the tube has a covalent component, when the two ions are near there is even a direct chemical attraction between the ions. In contrast to the effective attraction between two Li+ ions reported before (Juarez et al., Phys Chem Chem Phys 22:10,603, 2020), the effect cannot be explained in terms of physical concepts alone. DFTB+ performs well when compared with DFT, and lends itself to fast calculations for large systems.
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Guo, Lei, Chengwei Qi, Xingwen Zheng, Renhui Zhang, Xun Shen, and Savaş Kaya. "Toward understanding the adsorption mechanism of large size organic corrosion inhibitors on an Fe(110) surface using the DFTB method." RSC Advances 7, no. 46 (2017): 29042–50. http://dx.doi.org/10.1039/c7ra04120a.

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Li, Wenxuan, Konstantinos Kotsis, and Sergei Manzhos. "Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO2." Physical Chemistry Chemical Physics 18, no. 29 (2016): 19902–17. http://dx.doi.org/10.1039/c6cp02671k.

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Guo, Feng, Hong Zhang, Chao-Yang Zhang, Xin-Lu Cheng, and Hai-Quan Hu. "Effect of electronic excitation to intermolecular proton transfer in bulk nitromethane: Tuned parameter SCC-DFTB and first principles study." Journal of Theoretical and Computational Chemistry 14, no. 02 (March 2015): 1550013. http://dx.doi.org/10.1142/s0219633615500133.

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To understand the reaction mechanism involving hydrogen transfers through hydrogen-bond bridge, we carried out both Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) calculations of bulk nitromethane and Density Functional Theory (DFT) calculations of singlet ground state/triplet excited state molecular nitromethane using B3LYP functional. Firstly, we tuned the repulsive parameters of the SCC-DFTB method for nitromethane with dataset calculated from DFT at B3LYP/6-311g level. The molecular dynamics simulations are carried out with tuned parameters to get the dynamical properties of the bulk nitromethane, and the static calculations are intended to give energy profile of the reaction process. These calculations indicate the excitation of nitromethane molecule making the proton transfer reactions possible, and lowering the reaction barrier.
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Arabnejad, Saeid, Koichi Yamashita, and Sergei Manzhos. "Defects in crystalline PVDF: a density functional theory-density functional tight binding study." Physical Chemistry Chemical Physics 19, no. 11 (2017): 7560–67. http://dx.doi.org/10.1039/c7cp00510e.

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We present a comparative density functional theory (DFT) and density functional tight binding (DFTB) study of structures, energetics, vibrational properties as well as electronic structures of the four crystalline phases of polyvinylidene fluoride (PVDF) with different types of defects.
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Dissertations / Theses on the topic "DFT. DFTB"

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Ferreira, Paulo José Gonçalves. "Nanotubos de carbono: simulação computacional, DFT e DFTB." Universidade Federal de Juiz de Fora (UFJF), 2013. https://repositorio.ufjf.br/jspui/handle/ufjf/5456.

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Neste trabalho e apresentado um conjunto de resultados obtidos via simulação computacional para o módulo de Young de nanotubos de carbono do tipo armchair. Os casos tratados são os CNTs de coordenadas quirais (6; 6) perfeitos; com defeitos estruturais de vacâncias; com defeitos do tipo Stone-Wales; e por fim o caso no qual o tubo (6; 6) perfeito e interno a outro de coordenadas (11; 11), também perfeito, em con figura ção de parede dupla. O objetivo final e fornecer uma comparação, em relacão a precisão e ao custo computacional, entre a utilização de dois diferentes pacotes capazes de simular o comportamento dos nanotubos: o programa SIESTA, baseado na Teoria do Funcional da Densidade (DFT), e o programa DFTB+, baserado na aproximação Tight-Binding com DFT. Ao longo do trabalho são trazidas também algumas explicações sobre o interesse nos nanotubos de carbono, a m de validar seu estudo, e a caracterização dos diferentes tipos conhecidos. E também efetuada uma descrição geral das simulações computacionais e das teorias nas quais se baseiam os programas utilizados.
This work presents a set of results, obtained by computer simulation, for the Young modulus of (6; 6) armchair type carbon nanotubes. Cases covered are the (6; 6) perfect nanotube; with vacancy structural defects; with Stone-Wales defects; and nally a multiwall case with (6; 6) and (11; 11) perfect tubes. The ultimate goal is to provide a comparison, regarding accuracy and computational cost, between the use of two di erent packages capable of simulating the behavior of these nanotubes: the SIESTA code, based on Density Functional Theory (DFT), and the DFTB+ code, based on Density Functional Tight-Binding scheme (DFTB). Throughout the work are brought some explanations about the interest in carbon nanotubes, in order to validate the study, and the characterization of di erent types known. It is also given an overview of computer simulations and theories in which are based the programs used.
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Jardillier, Nicolas. "Etude DFT de sites cationiques de la zéolithe CuIY : développement et méthodologie : OCECP et DFTB." Montpellier 2, 2006. http://www.theses.fr/2006MON20091.

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Les zéolithes Y de type Faujasite ayant un rapport Si/Al supérieur à 1 ne sont pas rigoureusement périodiques bien que globalement organisées. De ce fait et de par la grande taille de ces systèmes, pour étudier localement les sites actifs de cette zéolithe une approche cluster est utilisée. Les résultats de modélisation par des calculs quantiques (Density Functional Theory, DFT) des sites cationiques des zéolithes CuIY et NaY, montrent que seuls les sites I, I’ et II sont occupés. Dans cette approche, la taille du modèle ainsi que les atomes saturant les liaisons pendantes sont des facteurs primordiaux. Une amélioration possible de la description des bords des clusters est l’utilisation de pseudo-atomes, « OCECP » (Capping Electron Core Potential), obtenus par un algorithme génétique. Les clusters saturés par les OCECP ont l’avantage d’introduire des charges plus proches du solide réel. Une deuxième méthode, SCC-DFTB (méthode semi-empirique), basée sur une stratégie de pré-optimisation de grands systèmes permet une économie de temps de calcul et apporte un outil supplémentaire pour l’étude des matériaux. Le développement de ces deux méthodes, utiles pour des études par une approche cluster de systèmes de grandes tailles dans le domaine des zéolithes (ou d’autres matériaux nanostructurés), s’inscrit dans l’évolution que suit la modélisation pour être utile à l’expérience, notamment en constituant une perspective vers des calculs du type DFT/DFTB
Y Faujasite type zeolites with a Si/Al ratio higher than 1 are not rigorously periodic although they are globally organized. As a consequence and from the fact that these systems are very large, a cluster approach was used to model the local active sites of the zeolite. The results of modelling by quantum calculations (Density Functional Theory, DFT) of the cation sites of zeolites CuIY and NaY, show that only sites I, I' and II are occupied. In this approach, the sizes of the model as well as the atoms saturating the dangling bonds are paramount factors. A possible improvement of the description of the edges of the clusters is the use of pseudo-atoms, “OCECP” (Capping Electron Core Potential), obtained by a genetic algorithm. The clusters saturated by the OCECP have the advantage of introducing charges closer to the real solid. A second method, SCC-DFTB (semi-empirical method), based on a strategy of pre-optimization of big systems allows a saving in computing time and brings an additional tool for the study of materials. The development of these two methods, useful for studies by a cluster approach of big size systems in the field of zeolites (or other nanostructured materials), falls under the evolution that modelling follows to be useful for the experiment, in particular by constituting a perspective towards DFT/DFTB calculations types
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Zobelli, Alberto. "Electron beam generation and structure of defects in carbon and boron nitride nanotubes." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2007. http://nbn-resolving.de/urn:nbn:de:swb:14-1197988167199-13274.

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The nature and role of defects is of primary importance to understand the physical properties of C and BN single walled nanotubes. Transmission electron microscopy (TEM) is a well known powerful tool to study the structure of defects in materials. However, in the case of SWNTs, the electron irradiation of the TEM may knock out atoms. This effect may alter the native structure of the tube, and has also been proposed as a potential tool for nanoengineering of nanotubular structures. Here we develop a theoretical description of the irradiation mechanism. First, the anisotropy of the emission energy threshold is obtained via density functional based calculations. Then, we numerically derive the total Mott cross section for different emission sites of carbon and boron nitride nanotubes with different chiralities. Using a dedicated STEM microscope with experimental conditions optimised on the basis of derived cross-sections, we are able to control the generation of defects in nanotubular systems. Either point or line defects can be obtained with a spatial resolution of a few nanometers. The structure, energetics and electronics of point and line defects in BN systems have been investigated. Stability of mono- and di- vacancy defects in hexagonal boron nitride layers is investigated, and their activation energies and reaction paths for diffusion have been derived using the nudged elastic band method (NEB) combined with density functional based techniques. We demonstrate that the appearance of extended linear defects under electron irradiation is more favorable than a random distribution of point defects and this is due to the existence of preferential sites for atom emission in the presence of pre-existing defects, rather than thermal vacancy nucleation and migration.
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Meziane, Mehdi. "Étude de la dynamique électronique ultra-rapide suivant l’ionisation de la molécule de Caféine par la méthode TD-DFTB." Thesis, Lyon, 2019. http://www.theses.fr/2019LYSE1113/document.

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Depuis la fin des années 80 et l'avènement de la femto-chimie nous pouvons sonder la dynamique nucléaire à l’œuvre au cours de réactions chimiques à l'échelle de la femtoseconde. Plus récemment, la production d'impulsions lasers attosecondes isolées permet d'atteindre une résolution temporelle plus grande encore. Par elle, il devient possible de sonder la dynamique d'origine purement électronique induite par photo-excitation, et notamment photo-ionisation. Dans ce contexte, avec le développement des techniques de spectroscopie résolue en temps, il est important de disposer d'approches théoriques fiables aidant à l'appréhension de résultats toujours plus nombreux dans ce domaine. La tâche et néanmoins rendue difficile par le caractère profondément multi-électronique des processus en jeu. Traiter de tels effets précisément requiert une grande puissance de calcul, ce qui a limité les études disponibles aujourd'hui à de petits systèmes. Au cours de cette thèse, j'ai tenté d'expliquer les résultats d'une expérience de type "pompe-sonde" (UVX-IR) sur molécule de Caféine menée par une équipe de collaborateurs à l'Institut lumière matière. J'ai utilisé pour cela une méthode basée sur la théorie de la fonctionnelle de la densité dépendante du temps, la TD-DFTB dont le coût numérique réduit par rapport à cette dernière permet des calculs sur de gros systèmes en temps raisonnable. J'y présente une étude du paysage énergétique de la Caféine ainsi que le résultat de 2 approches distinctes pour simuler l'ionisation de ce composé. La première, l'approximation de l'ionisation soudaine cosiste à retirer "à la main" un électron à l'une des orbitales Kohn-Sham occupées du système neutre et ne tient pas compte du champ laser. La seconde à recours à un potentiel imaginaire (ou CAP - Complex Absorbing Potential) pour simuler la perte d'electrons, et tiens explicitement compte du champ laser
Since the advent of femtochemistry, at the end of 1980's, we are able to probe the nuclear dynamics underlying chemical reactions down to the scale of a femtosecond. More recently, the production of isolated attosecond pulses allows to reach an even bigger temporal resolution. It is now possible to probe the ultrafast electronic dynamics following a photo-excitation. In this context, with the developpement of time-resolved spectroscopy techniques, it is important to have reliable theorectical approaches in order to apprehend the increasing number of results in this field. This task is made difficult by the intrinsic multi-electronic nature processes at play. The precise treatment of such effects requires a considerable computing power, and have thus limited the availables studies to relatively small systems. In this thesis, I tried to explain the outcome of a "pump-probe" (XUV-IR) experiment on Caffeine molecule realized by our collaborators at the Insitut Lumière Matière. To do so, I used a method based on density functional theory, the TD-DFTB, which lower numerical cost with respect to TD-DFT allows calculation on bigger compounds. I present in the document a study of the energetical landscape of Caffeine, and 2 approaches to simulate ionization. The first one, the so called sudden-ionization approximation consist to retrieve "by hand" an electron from the occupied Kohn-Sham orbitals of the neutral system without taking the laser field into account. The other one is based on the introduction of a complex absorbing potential (CAP) to account for electron loss and take explicitely the laser field into account
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Dontot, Léo. "Propriétés structurales et spectroscopiques des agrégats d'hydrocarbures aromatiques polycycliques." Toulouse 3, 2014. http://thesesups.ups-tlse.fr/4526/.

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La modélisation des agrégats moléculaires neutres ou cationiques représente encore un enjeu difficile pour les approches ab initio dès que les molécules impliquées sont de grande taille ou que leur nombre dépasse plusieurs unités. Nous développons, dans cette thèse, une méthode mixte fondée sur la combinaison de la méthode DFTB, une approximation de la Théorie de la Fonctionnelle de la Densité (DFT), avec un schéma d'Interaction de Configurations (CI). Cette méthode (DFTB-CI) présente une approche originale et efficace permettant une description correcte de la résonance de charge au sein des agrégats cationiques. L'application aux agrégats d'hydrocarbures aromatiques polycycliques intéresse plusieurs domaines tels la physico-chimie du milieu interstellaire, la chimie de l'atmosphère ou encore les processus de combustion. Ce travail a permis de caractériser les propriétés structurales de l'état fondamental des agrégats neutres et cationiques de pyrène et de coronène contenant jusqu'à une dizaine de molécules. Il a nécessité la mise en place d'une stratégie multi-méthodes afin de rendre efficace la recherche des structures les plus stables à l'aide de l'algorithme d'exploration globale, "Parallel Tempering Monte-Carlo". A la suite des propriétés structurales, nous avons déterminé les grandeurs caractérisant la stabilité des agrégats (énergies de cohésion et de dissociation) ainsi que les propriétés électroniques comme la dépendance des potentiels d'ionisation en fonction de la taille, en très bon accord avec les résultats expérimentaux. Finalement, nous avons proposé une extension du modèle DFTB-CI pour calculer les états excités des agrégats moléculaires. Les applications aux dimères sont en bon accord avec les calculs ab initio. Une application aux petits agrégats cationiques de benzène et de pyrène a permis la détermination de leurs spectres électroniques d'absorption
Modeling of neutral or cationic molecular clusters remains a challenge in ab initio approaches as soon as the molecules involved are large or when their number exceed several units. We develop, in this thesis, a mixed method based on the combination of the DFTB method, an approximation of the Density Functional Theory (DFT), with a Configuration Interaction (CI). This method (DFTB-CI) provides an original and efficient approach to obtain a correct description of the charge resonance within cationic clusters. The application to polycyclic aromatic hydrocarbons clusters is of interest in various fields such as physics and chemistry of the interstellar medium, chemistry of the atmosphere and also combustion processes. This work has enabled the description of structural properties of the ground state of neutral and cationic clusters of pyrene and coronene containing up to ten molecules. A multi-method strategy has been implemented in order to efficient search for the most stable structures with the global exploration algorithm "Parallel Tempering Monte Carlo". In addition to the structural properties, we have determined the quantities characterizing the stability of these clusters (binding and dissociation energies) as well as their electronic properties such as the dependency of the ionization potentials on the size in good agreement with experimental results. Finally, we propose an extension to the DFTB-CI model in order to compute the excited states of molecular clusters. The results on dimers are found in good agreement with ab initio calculations. An application to small cationic clusters of benzene and pyrene presents the determination of their electronic absorption spectra
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Hazebroucq, Sandrine. "Etude ab initio de la salvatation d'éléments lourds en milieu sels fondus." Paris 6, 2005. http://www.theses.fr/2005PA066143.

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Heine, Thomas. "Die Berechnung von Struktur, Energetik und kernmagnetischen Abschirmungen von Fullerenen und ihren Derivaten." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 1999. http://nbn-resolving.de/urn:nbn:de:swb:14-994313565203-34149.

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Zobelli, Alberto. "Génération par faiseau d'électrons et structure des défauts dans les nanotubes de carbone et de nitrure de bore." Phd thesis, Université Paris Sud - Paris XI, 2007. http://tel.archives-ouvertes.fr/tel-00192710.

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La nature et le rôle de défauts est de première importance pour la compréhension des propriétés physiques des nanotubes monoparoi (SWNT) de carbone et nitrure de bore. Lamicroscopie électronique en transmission (TEM) est un outil très puissant pour l'étude des défauts dans les matériaux mais dans le cas de SWNT les atomes peuvent aussi être éjectés par l'irradiation électronique. Cet effet peut changer la structure initiale du tube mais peut être également vu comme un outil potentiel pour "usiner" des structures nanométriques.
Nous avons développé un outil théorique pour la description du mécanisme d'irradiation. Dans un premier temps, nous avons dérivé, par des calculs basés sur la théorie de la fonctionnelle de densité, la carte des seuils d'énergie d'émission. Ensuite, nous avons dérivé numériquement la section efficace total de Mott pour différents sites d'émission dans des nanotubes de carbone et nitrure de bore. Utilisant un microscope STEM, nous avons été capables de contrôler la génération de défauts dans des systèmes nanotubulaires avec des conditions expérimentales optimisées sur la base de nos calculs de section efficace. Défauts ponctuels ou lignes de dislocation peuvent ainsi être obtenus avec une résolution spatiale de quelques nanomètres.
La structure, l'énergie et les propriétés électroniques des défauts ponctuels et des lignes de défauts ont été étudiées dans les systèmes de BN. L'énergie d'activation et les chemins réactionnels pour la diffusion de mono et de bi-lacunes dans du BN hexagonal ont été dérivés en utilisant le "nudged elastic band method" combiné avec les techniques basées sur la fonctionnelle de la densité. Nous avons aussi démontré que l'apparition de défauts étendus est plus favorable qu'une distribution aléatoire de défauts ponctuels et que cela est dû à l'existence de sites préférentiels pour l'émission d'atomes en présence de défauts préexistants plutôt qu'à des phénomènes de migration et nucléation thermique des lacunes.
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Frenzel, Johannes. "Structural, electronic and optical properties of cadmium sulfide nanoparticles." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2007. http://nbn-resolving.de/urn:nbn:de:swb:14-1170678349152-44850.

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In this work, the structural, electronic, and optical properties of CdS nanoparticles with sizes up to 4nm have been calculated using density-functional theory (DFT). Inaccuracies in the description of the unoccupied states of the applied density-functional based tight-binding method (DFTB) are overcome by a new SCF-DFTB method. Density-functional-based calculations employing linear-response theory have been performed on cadmium sulfide nanoparticles considering different stoichiometries, underlying crystal structures (zincblende, wurtzite, rocksalt), particle shapes (spherical, cuboctahedral, tetrahedral), and saturations (unsaturated, partly saturated, completely saturated). For saturated particles, the calculated onset excitations are strong excitonic. The quantum-confinement effect in the lowest excitation is visible as the excitation energy decreases towards the bulk band gap with increasing particle size. Dangling bonds at unsaturated surface atoms introduce trapped surface states which lie below the lowest excitations of the completely saturated particles. The molecular orbitals (MOs), that are participating in the excitonic excitations, show the shape of the angular momenta of a hydrogen atom (s, p). Zincblende- and wurtzite-derived particles show very similar spectra, whereas the spectra of rocksalt-derived particles are rather featureless. Particle shapes that confine the orbital wavefunctions strongly (tetrahedron) give rise to less pronounced spectra with lower oscillator strengths. Finally, a very good agreement of the calculated data to experimentally available spectra and excitation energies is found.
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Frenzel, Johannes. "Structural, electronic and optical properties of cadmium sulfide nanoparticles." Doctoral thesis, Technische Universität Dresden, 2006. https://tud.qucosa.de/id/qucosa%3A23935.

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In this work, the structural, electronic, and optical properties of CdS nanoparticles with sizes up to 4nm have been calculated using density-functional theory (DFT). Inaccuracies in the description of the unoccupied states of the applied density-functional based tight-binding method (DFTB) are overcome by a new SCF-DFTB method. Density-functional-based calculations employing linear-response theory have been performed on cadmium sulfide nanoparticles considering different stoichiometries, underlying crystal structures (zincblende, wurtzite, rocksalt), particle shapes (spherical, cuboctahedral, tetrahedral), and saturations (unsaturated, partly saturated, completely saturated). For saturated particles, the calculated onset excitations are strong excitonic. The quantum-confinement effect in the lowest excitation is visible as the excitation energy decreases towards the bulk band gap with increasing particle size. Dangling bonds at unsaturated surface atoms introduce trapped surface states which lie below the lowest excitations of the completely saturated particles. The molecular orbitals (MOs), that are participating in the excitonic excitations, show the shape of the angular momenta of a hydrogen atom (s, p). Zincblende- and wurtzite-derived particles show very similar spectra, whereas the spectra of rocksalt-derived particles are rather featureless. Particle shapes that confine the orbital wavefunctions strongly (tetrahedron) give rise to less pronounced spectra with lower oscillator strengths. Finally, a very good agreement of the calculated data to experimentally available spectra and excitation energies is found.
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Books on the topic "DFT. DFTB"

1

Henson, Van Emden. DFTS on irregular grids: The anterpolated DFT. Monterey, Calif: Naval Postgraduate School, 1992.

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Neubauer, André. DFT - Diskrete Fourier-Transformation. Wiesbaden: Vieweg+Teubner Verlag, 2012. http://dx.doi.org/10.1007/978-3-8348-1997-0.

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Heideman, Michael T. Multiplicative Complexity, Convolution, and the DFT. New York, NY: Springer New York, 1988.

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S, Burrus C., ed. Multiplicative complexity, convolution, and the DFT. New York: Springer-Verlag, 1988.

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Heideman, Michael T. Multiplicative Complexity, Convolution, and the DFT. New York, NY: Springer New York, 1988. http://dx.doi.org/10.1007/978-1-4612-3912-3.

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Briggs, William L. The DFT: An owner's manual for the discrete Fourier transform. Philadelphia: Society for Industrial and Applied Mathematics, 1995.

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Wang, Francis C. Digital circuit testing: A guide to DFT and other techniques. San Diego: Academic Press, 1991.

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C, Patton Peter, and Jayaswal Bijay K. 1949-, eds. Launching a design for trustworthy software (DFTS) initiative. Upper Saddle River, N.J: Prentice Hall, 2007.

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Mathematics of the discrete Fourier transform (DFT): With music and audio applicaitons. [S.l.]: W3K Pub., 2003.

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Drumbolis, Nicky. Rindcite: A Bio Graft of the Enigmatic Littleman DfB. 5th ed. Toronto: Letters, 1994.

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Book chapters on the topic "DFT. DFTB"

1

Rao, K. R., D. N. Kim, and J. J. Hwang. "Nonuniform DFT." In Fast Fourier Transform - Algorithms and Applications, 195–234. Dordrecht: Springer Netherlands, 2010. http://dx.doi.org/10.1007/978-1-4020-6629-0_7.

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Neubauer, André. "Definition der DFT." In DFT - Diskrete Fourier-Transformation, 17–46. Wiesbaden: Vieweg+Teubner Verlag, 2012. http://dx.doi.org/10.1007/978-3-8348-1997-0_3.

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Neubauer, André. "Eigenschaften der DFT." In DFT - Diskrete Fourier-Transformation, 47–96. Wiesbaden: Vieweg+Teubner Verlag, 2012. http://dx.doi.org/10.1007/978-3-8348-1997-0_4.

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Neubauer, André. "Korrespondenzen der DFT." In DFT - Diskrete Fourier-Transformation, 97–123. Wiesbaden: Vieweg+Teubner Verlag, 2012. http://dx.doi.org/10.1007/978-3-8348-1997-0_5.

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Kubota, Atsushi, Tomohiro Matsushita, and Naohisa Happo. "Parallelization of Atomic Image Reconstruction from X-ray Fluorescence Holograms with XcalableMP." In XcalableMP PGAS Programming Language, 205–18. Singapore: Springer Singapore, 2020. http://dx.doi.org/10.1007/978-981-15-7683-6_8.

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AbstractX-ray fluorescence holography is a three-dimensional middle range local structure analysis method, which can provide three-dimensional atomic images around specific elements within a radius of a few nanometers. Three-dimensional atomic images are reconstructed by applying discrete Fourier transform (DFT) to hologram data. Presently, it takes long time to process this DFT. In this study, the DFT program is parallelized by using a parallel programming language XcalableMP. The DFT process, whose input is 21 holograms data of 179 × 360 points and output is a three-dimensional atomic image of 1923 points, is executed on PC cluster which consists of 8 nodes of Intel Xeon X5660 processors and 96 cores in total and we confirmed that the parallelized DFT execution is 94 times faster than the sequential execution.
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Kido, Ken’iti. "DFT and Spectrum." In Undergraduate Lecture Notes in Physics, 131–51. New York, NY: Springer New York, 2014. http://dx.doi.org/10.1007/978-1-4614-9260-3_6.

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Sundararajan, D. "Two-Dimensional DFT." In Fourier Analysis—A Signal Processing Approach, 81–112. Singapore: Springer Singapore, 2018. http://dx.doi.org/10.1007/978-981-13-1693-7_4.

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Werner, Martin. "Diskrete Fouriertransformation (DFT)." In Digitale Signalverarbeitung mit MATLAB, 34–46. Wiesbaden: Vieweg+Teubner Verlag, 2003. http://dx.doi.org/10.1007/978-3-322-92828-3_4.

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Werner, Martin. "Diskrete Fouriertransformation (DFT)." In Signale und Systeme, 208–22. Wiesbaden: Vieweg+Teubner Verlag, 2000. http://dx.doi.org/10.1007/978-3-322-92873-3_7.

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Werner, Martin. "Diskrete Fouriertransformation (DFT)." In Digitale Signalverarbeitung mit MATLAB, 35–46. Wiesbaden: Vieweg+Teubner Verlag, 2001. http://dx.doi.org/10.1007/978-3-322-92874-0_4.

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Conference papers on the topic "DFT. DFTB"

1

Shirokova, E. A., A. G. Razuvaev, A. V. Mayorov, B. Aradi, T. Frauenheim, and S. K. Ignatov. "Neutral water clusters in the Earth’s atmosphere: The effect of orientational isomerism on their concentrations and thermodynamic parameters." In Physics of Auroral Phenomena. FRC KSC RAS, 2020. http://dx.doi.org/10.37614/2588-0039.2020.43.039.

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In order to estimate the effect of orientational isomerism on the thermodynamic parameters and concentrations of water clusters in the gas phase, all possible structures of book, cageand prismconformations of water hexamer (H2O)6have been studied using the DFT (B3LYP/6-311++G(2d,2p)), G4, DFTB, W1BD and MB-pol calculations. It was found that taking into account of the orientational isomerism leads to the values of water cluster gas-phase concentrations different by 1–2 orders of magnitude from the results obtained when only single or several most energetically favorable structures are considered. The concentrations of all the considered hexamer structuresin the saturated water vapor at T= 298.15 K are estimated as 1.61 103(G4) and 8.17 105 (DFT) molecules/cm3.
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Najafi, Hamidreza, Keith A. Woodbury, Ned R. Keltner, and James V. Beck. "Real Time Measurement of Heat Flux by Directional Flame Thermometers Using Filter Form IHCP Method." In ASME 2013 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/imece2013-64341.

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The real-time measurement of heat flux is an important challenge for several industrial applications including furnace control. For efficient operation of high-temperature process furnaces, accurate and stable temperature measurements are needed. Directional Flame Thermometers (DFTs) offer the ability to use both temperature and heat flux measurements for furnace control. Currently, analysis of dynamic temperature data from the DFTs to compute heat flux information must be performed off-line based on the gathered data by using a full-non-linear inverse heat conduction problem (IHCP) analysis. Availability of a near real-time algorithm for accurate reduction of the data will allow for continual monitoring of the furnace during operation. This will result in better furnace control and significant savings in energy and cost. The purpose of this paper is to provide a solution strategy based on filter concept for the inverse heat conduction problem associated with DFT. The filter based solution has the capability of heat flux estimation in a near real time manner. Two IHCPs are discussed and a coupled solution is proposed to estimate the unknown surface heat flux. The solution procedure is then validated using numerical test cases. Results are then computed using data from a physical experiment with DFT (see Reference [13]). The heat fluxes obtained are found in satisfactory agreement with those obtained from a full non-linear IHCP analysis.
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Najafi, Hamidreza, and Keith Woodbury. "Developing an Inverse Heat Conduction Analysis Tool for Real Time Heat Flux Estimation in Directional Flame Thermometer Application." In ASME 2014 8th International Conference on Energy Sustainability collocated with the ASME 2014 12th International Conference on Fuel Cell Science, Engineering and Technology. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/es2014-6681.

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Accurate measurement of heat flux and temperature can significantly affect the energy usage in several industrial applications, including furnace operation, metal processing, fire safety tests and more. Directional Flame Thermometers, or DFTs, offer the ability to use both temperature and heat flux measurements for furnace control. Currently, analysis of dynamic temperature data from the DFTs to compute heat flux information must be performed off-line at the conclusion of data-gathering by using software tools such as IHCP1D. Availability of a near real-time algorithm for accurate reduction of the data will allow for continual monitoring of the furnace during operation. This will result in better control over the process and significant savings in energy and cost. In this paper, a filter form of the inverse heat conduction algorithm is developed for utilization in DFTs. The algorithm is based on linearized solutions of the direct heat equation, and non-linear effects introduced by temperature dependent thermal properties are accounted for by interpolating of the resulting filter coefficients. The developed method is tested through several numerical experiments and also ANSYS model. A graphical user interface is developed in LabVIEW to provide a friendly interface for the end user. The temperature data measured by thermocouples on the DFT are transmitted to the computer through data acquisition card and the developed tool in LabView display the heat flux in a near real time fashion.
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Bodoh, Dan, Anthony Blakely, and Terry Garyet. "Diagnostic Fault Simulation for the Failure Analyst." In ISTFA 2004. ASM International, 2004. http://dx.doi.org/10.31399/asm.cp.istfa2004p0181.

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Abstract Since failure analysis (FA) tools originated in the design-for-test (DFT) realm, most have abstractions that reflect a designer's viewpoint. These abstractions prevent easy application of diagnosis results in the physical world of the FA lab. This article presents a fault diagnosis system, DFS/FA, which bridges the DFT and FA worlds. First, it describes the motivation for building DFS/FA and how it is an improvement over off-the-shelf tools and explains the DFS/FA building blocks on which the diagnosis tool depends. The article then discusses the diagnosis algorithm in detail and provides an overview of some of the supporting tools that make DFS/FA a complete solution for FA. It also presents a FA example where DFS/FA has been applied. The example demonstrates how the consideration of physical proximity improves the accuracy without sacrificing precision.
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Venkataraman, Srikanth, and Nagesh Tamarapalli. "DFM / DFT / SiliconDebug / Diagnosis." In 21st International Conference on VLSI Design (VLSID 2008). IEEE, 2008. http://dx.doi.org/10.1109/vlsi.2008.129.

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Xu, Y. F., and W. D. Zhu. "Efficient and Accurate Calculation of Discrete Frequency Response Functions and Impulse Response Functions." In ASME 2015 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/detc2015-47779.

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Modal properties of a structure can be identified by experimental modal analysis (EMA). Discrete frequency response functions (FRFs) and impulse response functions (IRFs) between responses and excitation are bases for EMA. In calculation of a discrete FRF, discrete Fourier transform (DFT) is applied to both response and excitation data series, and a transformed data series in DFT is virtually extended to have an infinite length and be periodic with a period equal to the length of the series; the resulting periodicity can be physically incorrect in some cases, which depends on an excitation technique used. There are various excitation techniques in EMA, and periodic extension in DFT for EMA using periodic random and burst random excitation is physically correct. However, EMA using periodic random excitation needs a relatively long excitation time to have responses to be steady-state and periodic, and EMA using burst random excitation needs a long sampling period for responses to decay to zero, which can result in relatively long response and excitation data series and necessitate a large number of spectral lines for associated DFTs, especially for a high sampling frequency. An efficient and accurate methodology for calculating discrete FRFs and IRFs is proposed here, by which fewer spectral lines are needed and accuracies of resulting FRFs and IRFs can be maintained. The relationship between an IRF from the proposed methodology and that from the least-squares method is shown. A new coherence function that can evaluate qualities of FRFs and IRFs from the proposed methodology in the frequency domain is used, from which meaningful coherence function values can be obtained even with response and excitation series of one sampling period. Based on the new coherence function, a fitting index is used to evaluate overall qualities of the FRFs and IRFs. The proposed methodology was numerically and experimentally applied to a two-degree-of-freedom mass-spring-damper system and an aluminum plate to estimate their FRFs, respectively. In the numerical example, FRFs from the proposed methodology agree well with the theoretical one; in the experimental example, a FRF from the proposed methodology with a random impact series agreed well with the benchmark one from a single impact test.
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Dong, Yixian, Wei Jin, and Jianming Tang. "DFT-Spread Hybrid OFDM-DFMA PONs Incorporating Directly Modulated DFB Laser-Based ONUs." In 2019 Conference on Lasers and Electro-Optics Europe & European Quantum Electronics Conference (CLEO/Europe-EQEC). IEEE, 2019. http://dx.doi.org/10.1109/cleoe-eqec.2019.8872465.

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Taneja, S. "DFT Aware Layout - Layout Aware DFT." In 14th Asian Test Symposium (ATS'05). IEEE, 2005. http://dx.doi.org/10.1109/ats.2005.50.

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Zhou, Zhenxu, Chunling Dong, and Qin Zhang. "Dynamic Fault Tree Analysis Based on Dynamic Uncertain Causality Graph." In 2018 26th International Conference on Nuclear Engineering. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/icone26-81636.

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Dynamic Fault Tree (DFT) has drawn attention from comprehensive industrial systems in recent years. Many analytical approaches are developed to analyze DFT, such as Markov Chain based method, Inclusion-Exclusion Rule based method, and Sum-of-Disjoint-Product theory based method. Novel methods such as Bayesian Network and Petri Net are also used to solve DFT. However, Basic events are usually assumed unrepairable and are restricted to specific probabilistic distributions. And some methods may suffer from combination explosion. This paper applies Dynamic Uncertain Causality Graph (DUCG) to analyze DFT to overcome the aforementioned issues. DUCG is a newly proposed Probabilistic Graphic Model for large complex industrial systems which allows for dynamics, uncertainties and logic cycles. The DUCG based methodology can be summarized as event mapping, logical mapping, and numerical mapping. This paper studies how to map the PAND, FDEP, SEQ AND SPARE sequential logic gates into equivalent representations in DUCG. With the DUCG representation mode, one can analyze DFT with algorithms in DUCG. Future work will be done on benchmark tests and on software development.
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Rodgers, Colin, and Dan Brown. "A Dual Flow High Mach Number Centrifugal Compressor for a Small Gas Turbine APU." In ASME 2011 Turbo Expo: Turbine Technical Conference and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/gt2011-45005.

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Small gas turbine auxiliary power units (APU’s) of conventional load compressor type wherein the gas generator or core module directly drives a separate centrifugal load compressor are installed in aircraft and helicopters to supply both compressor air for main engine starting and air conditioning combined with shaft power to drive an electric generator. This paper describes the test development of a dual flow centrifugal compressor (DFC) where the impeller flow was split into two streams, the inner (hub) stream supplying compressed air to the gas generator core module, and the outer (DFB) bleed stream delivering a compressed air to the aircraft pneumatic power system. DFC development rig testing revealed that the hub or core stream satisfied compressor design requirements but that the DFB stream flowpath demonstrated unstable characteristics with decreasing efficiency as test speeds were increased. At the time of the development program in the early 1990’s convergence difficulties were encountered with CFD attempts to corroborate the test results, and thus pinpoint plausible explanations, as a consequence a renewed upgraded 2010 CFD analysis of the dual flow compressor is presented herein confirming the test performance characteristics of both flow streams and the fundamental reason for poor DFB performance as excessive diffusion at high relative Mach numbers.
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Reports on the topic "DFT. DFTB"

1

Henson, Van Emden. DFTS on Irregular Grids: The Anterpolated DFT. Fort Belvoir, VA: Defense Technical Information Center, March 1992. http://dx.doi.org/10.21236/ada255187.

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Samolyuk, German D., Stanislav I. Golubov, Yury N. Osetskiy, and Roger E. Stoller. DFT STUDY REVISES INTERSTITIAL CONFIGURATIONS IN HCP Zr. Office of Scientific and Technical Information (OSTI), June 2012. http://dx.doi.org/10.2172/1048714.

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Nelson, Tammie. DFT for design and characterization of functional materials. Office of Scientific and Technical Information (OSTI), March 2021. http://dx.doi.org/10.2172/1772398.

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Synowczynski, Jennifer, Jan W. Andzelm, and D. G. Vlachos. DFT Study of H2 Combustion on alphaAl2O3 Supported Pt Clusters. Fort Belvoir, VA: Defense Technical Information Center, November 2008. http://dx.doi.org/10.21236/ada491362.

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Lu, Shuai, and Michael CW Kintner-Meyer. Scoping Study for Demand Respose DFT II Project in Morgantown, WV. Office of Scientific and Technical Information (OSTI), June 2008. http://dx.doi.org/10.2172/936762.

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Pai, Sharmila V., Cary F. Chabalowski, and Betsy M. Rice. Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions. Fort Belvoir, VA: Defense Technical Information Center, July 1998. http://dx.doi.org/10.21236/ada351780.

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Morabito, Matthew P., and Suljo Linic. Oxygen chemistry on transition metals : first principles DFT and Monte Carlo studies. Office of Scientific and Technical Information (OSTI), October 2012. http://dx.doi.org/10.2172/1055876.

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Wright, Alan F., and Normand A. Modine. Scaling tests of a new algorithm for DFT hybrid-functional calculations on Trinity Haswell. Office of Scientific and Technical Information (OSTI), September 2017. http://dx.doi.org/10.2172/1390763.

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Furnish, Michael D., Luke Shulenburger, Michael Desjarlais, and Yingwei Fei. Recent research on stishovite: Hugoniot and partial release Z experiments and DFT EOS calculations. Office of Scientific and Technical Information (OSTI), April 2018. http://dx.doi.org/10.2172/1434410.

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Gabriel, William F. Adaptive Digital Processing Investigation of DFT (Discrete Fourier Transform) Subbanding vs. Transversal Filter Canceler. Fort Belvoir, VA: Defense Technical Information Center, July 1986. http://dx.doi.org/10.21236/ada171894.

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