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Автор: Grafiati
Опубліковано: 6 вересня 2023

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Статті в журналах з теми "Periodic density functional theory"

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Genova, Alessandro, Davide Ceresoli, and Michele Pavanello. "Periodic subsystem density-functional theory." Journal of Chemical Physics 141, no. 17 (November 7, 2014): 174101. http://dx.doi.org/10.1063/1.4897559.

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2

Ring, P. "Covariant density functional theory for rare isotopes." HNPS Proceedings 14 (December 5, 2019): 25. http://dx.doi.org/10.12681/hnps.2244.

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Modern methods for the description of the nuclear many-body system use the concepts of density functional theory (DFT) and of effective field theory (EFT). The covariant version of this theory is based on a density functional which takes into account Lorentz symmetry in a self-consistent way. Pairing correlations play an important role in all open-shell configurations. They are included in relativistic Hartree Bogoliubov (RHB) theory by an effective residual interaction of finite range. With a minimal number of phenomenological parameters this theory allows a very successful phenomenological description of ground state properties of nuclei all over the periodic table. Recently this method has also been extended for the investigations of excited states, such as collective vibrations and rotations.
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3

McFarland, John, and Efstratios Manousakis. "Imaginary-time time-dependent density functional theory for periodic systems." Journal of Physics: Condensed Matter 33, no. 5 (November 10, 2020): 055903. http://dx.doi.org/10.1088/1361-648x/abbe7e.

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Rozanska, Xavier, Mayela García-Sánchez, Emiel J. M. Hensen, and Rutger A. Van Santen. "A periodic density functional theory study of gallium-exchanged mordenite." Comptes Rendus Chimie 8, no. 3-4 (March 2005): 509–20. http://dx.doi.org/10.1016/j.crci.2004.11.013.

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Sansone, Giuseppe, Bartolomeo Civalleri, Denis Usvyat, Julien Toulouse, Kamal Sharkas, and Lorenzo Maschio. "Range-separated double-hybrid density-functional theory applied to periodic systems." Journal of Chemical Physics 143, no. 10 (September 14, 2015): 102811. http://dx.doi.org/10.1063/1.4922996.

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Chen, Zhao-Xu, Chun-Gen Liu, Yi Chen, and Yuan-Sheng Jiang. "Theoretical investigation on BaTiO3 with periodic density functional theory BLYP method." Chemical Physics 270, no. 2 (August 2001): 253–61. http://dx.doi.org/10.1016/s0301-0104(01)00400-1.

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Lin, Zijing. "Pulay forces in density functional theory for periodic and molecular systems." Physics Letters A 299, no. 4 (July 2002): 413–17. http://dx.doi.org/10.1016/s0375-9601(02)00615-1.

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Gavini, Vikram, Jaroslaw Knap, Kaushik Bhattacharya, and Michael Ortiz. "Non-periodic finite-element formulation of orbital-free density functional theory." Journal of the Mechanics and Physics of Solids 55, no. 4 (April 2007): 669–96. http://dx.doi.org/10.1016/j.jmps.2006.09.011.

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Suryanarayana, Phanish, Vikram Gavini, Thomas Blesgen, Kaushik Bhattacharya, and Michael Ortiz. "Non-periodic finite-element formulation of Kohn–Sham density functional theory." Journal of the Mechanics and Physics of Solids 58, no. 2 (February 2010): 256–80. http://dx.doi.org/10.1016/j.jmps.2009.10.002.

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Towler, Michael D., Ales Zupan, and Mauro Causà. "Density functional theory in periodic systems using local Gaussian basis sets." Computer Physics Communications 98, no. 1-2 (October 1996): 181–205. http://dx.doi.org/10.1016/0010-4655(96)00078-1.

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Дисертації з теми "Periodic density functional theory"

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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 stabile alpha-Al2O3 bzw. die metastabile kappa-Al2O3 Phase verwendet und ein ultradünner, epitaxialer SiO2 Film auf Mo(112) wird als Siliziumoxidsupport verwendet. Dessen einzigartige atomare Struktur, genauso wie diejenige eindimensionaler Silizumoxid-Streifen, die mit dem Film auf der Oberfläche koexistieren, wird durch kombinierte experimentelle und theoretische Untersuchungen aufgeklärt. Die Bildung einer neuen, "sauerstoffreichen" Phase des SiO2/Mo(112) Films wird vorhergesagt und deren Existenz anschließend experimentell gezeigt. Die Zielsetzung der Arbeit ist es zu Verstehen, wie Vanadiumoxidaggregate mit der Oberfläche verknüpft sind und den Einfluß des oxidischen Trägers auf die geometrische und elektronische Struktur der geträgerten Spezies zu untersuchen. Der Schwerpunkt liegt auf der Suche nach einer Korrelation von Struktureigenschaften mit der katalytischen Aktivität von Reaktionen die nach dem Mars-van Krevelen Mechanismus ablaufen. Hierzu wird die Energie für die Bildung eines Sauerstoffdefekts als Indikator für die Leistungsfähigkeit des Katalysators verwendet. Der Einfluß der Trägerstruktur auf die Schwingungsmoden des Interfacebereichs wird untersucht, um den Ursprung von charakteristischen Banden im experimentellen Spektrum von Vanadiumoxid/Siliziumoxid und Vanadiumoxid/Aluminiumoxid zu ergründen.
Supported vanadium oxide catalysts are of high interest because of their potential in a wide variety of oxidation reactions. A key step to fully understand the catalytic mechanism is a profound knowledge of the microscopic structure of the active vanadia species under various conditions and the way they are anchored to the support material. In the present work, density functional theory in combination with statistical thermodynamics is employed to investigate two vanadia-based systems, i.e., vanadia/alumina and vanadia/silica. The alumina support is modeled using the stable alpha-Al2O3 and the metastable kappa-Al2O3 phases, whereas ultrathin SiO2 film epitaxially grown on Mo(112) is employed as a silica support. The unique atomic structure of the latter as well as that of the one-dimensional silica stripes, found to coexist with the film in a perfect registry, are precisely determined based on combined theoretical and experimental studies. Moreover, the formation of a new, "O-rich" phase of the SiO2/Mo(112) film is predicted, whose existence is subsequently experimentally confirmed. The aim of the thesis is to provide an understanding on how vanadia aggregates anchor to the surface and to examine the role of the oxide support on the molecular and electronic structure of the stable VOx species. The efforts have focused on finding correlations between structural properties and catalytic activity in reactions proceeding via the Mars-van Krevelen mechanism. In accord therewith, the formation energy of a lattice oxygen defect is used as an indicator of catalytic performance. The influence of the support structure on the interface vibrational modes is analyzed in an attempt to shed light on the origin of the characteristic bands observed in the experimental spectra of vanadia/alumina and vanadia/silica model catalysts.
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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
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 tamanho da cadeia alquilada da molécula molde (surfactante) utilizada na síntese do material poroso. Estudou-se o efeito do diâmetro dos poros na separação de CO2/CH4. Investigou-se também estratégias alternativas para modificar as propriedades físico-químicas dos materiais através de reações de superfície utilizando irradiação de micro-ondas; deposição de camada atómica (ALD) de óxido de alumínio; e carbonização dos materiais em atmosfera inerte. A investigação experimental foi efectuada em paralelo com estudos computacionais. Realizou-se um estudo de simulação molecular recorrendo ao método de DFT, e usando um arranjo regular de grupos fenileno-sílica, para determinar as características ideais dos materiais para promover a separação de metano do dióxido de carbono em misturas destes gases. Foi utilizado um modelo simples, obtido pela repetição de uma célula unitária com 3 anéis fenileno, para simular a parede dos materiais PMOs e desta forma selecionar e avaliar as interações entre os gases e os grupos funcionais presentes na superfície dos materiais. A tendência do rácio entre energias de interação entre a estrutura da parede do fenileno - PMO e as moléculas de CO2 e de CH4 foi concordante com os rácios das constantes de Henry obtidos pela técnica de adsorção. Demonstrou-se uma boa sinergia entre tarefas experimentais e computacionais, o que permite a otimização de recursos, evitando a síntese desnecessária de materiais que se antecipem serem pouco eficazes para o processo de separação de misturas gasosas CO2 e CH4. Assim, a abordagem seguida nesta tese para alcançar adsorventes eficazes foi baseada numa conjugação interdisciplinar envolvendo troca de informação entre as tarefas de síntese, modelação computacional e adsorção.
The main objective of this PhD Thesis was the design of periodic mesoporous organosilicas (PMOs) for applications in carbon dioxide and methane separation. Novel PMOs were prepared by the modification of phenylene and biphenylene PMO materials with different amine functionalities through one of the three following synthetic strategies: i) co-condensation reaction; ii) organic bridge post-modification; or/and iii) grafting. The pore size of both functionalized and non-functionalized phenylene PMOs was regulated by the size of the alkyl-chain in the surfactant template. Materials with different pore sizes were used to understand the influence of the pore diameter on the CO2/CH4 separation. Additionally, it was aimed to explore alternative strategies to modify the physical-chemical properties of the materials such as microwave-assisted functionalization; atomic layer deposition (ALD) of aluminum oxide at the PMO surfaces; and carbonization of the PMO materials. The experimental research was performed in parallel with computational studies. A molecular simulation study, using the DFT method and a regular arrangement of phenylene-silica groups, of the ideal characteristics of the adsorbent materials, for CO2/CH4 separation was performed. It was used a simple model of the wall of the PMO materials obtained by the repetition of a unit cell with 3 phenylene rings, to select and evaluate interactions between gases and functional groups in the surface of the materials. The tendency between the ratio of the interaction energies between the wall structure of the phenylene-PMO and the CO2 and CH4 molecules was in good agreement with the ratio of the Henry constants achieved by the adsorption technique. Therefore, a good synergy between experimental and computational tasks was implemented to optimize the resources, avoiding the synthesis of ineffective materials. Thus, the strategy of this PhD Thesis to achieve effective adsorbents was based on an interdisciplinary approach and on the ability to link and interchange information between synthetic, computer modeling and adsorption experiments
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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 numerischer Genauigkeit und Recheneffizienz. Dafür hat der Verfasser bewährte molekulare Simulationsmethoden in neuartiger Form auf periodische Randbedingungen erweitert und zu einer vollständigen DFT-Methode vereint. Von diesen Methoden ist das völlig neue Konzept für die RI-Methode (resolution of identity, Zerlegung der Einheit), die auf den Coulomb-Term angewendet wird, die Schlüsseltechnologie in dieser Arbeit. Ein Merkmal der Methode ist, dass sie ausschließlich im direkten Raum arbeitet. Neben der RI-Methode wurden weitere methodische Ansätze entwickelt werden, um eine gute Speicher- und Zeiteffizienz der gesamten DFT-Methode zu gewährleisten. Dazu gehören die Komprimierung der speicherintensiven Dichte- und Kohn-Sham-Matrizes und die numerische Integration des Austausch-Korrelationsterms durch die Anwendung eines adaptiven, numerischen Integrationsschemas. Die vorgestellten Methoden werden zum Prototypen eines RI-DFT-Programms zusammengefügt. Dieses Programm ermöglicht die Berechnung von single point-Energien am Gamma-Punkt für Systeme mit abgeschlossenen Schalen. Anhand von Berechnungen werden die numerische Genauigkeit und Effizienz bewertet. Das Programm bildet die Basis für ein effizientes und leistungsfähiges DFT-Programm, das Moleküle und periodische Systeme methodisch einheitlich und numerisch genau behandelt.
This work contributes to the field of theoretical chemistry and is aimed at the development of efficient methods for computation of the electron density and the energy belonging to the ground state of molecular and periodic systems. It is based on the use of Kohn Sham density functional theory (Kohn Sham DFT) and local basis functions. In this scope, the molecular and the periodic systems of any dimensionality (e.g., bulk crystals, thin films, and polymers) are treated on an equal footing using methods which are easy to implement, numerically accurate, and highly efficient. For this, the author has augmented established methods of molecular simulations for their use with periodic boundary conditions applying novel techniques. These methods have been combined to a complete DFT method. Among these methods, the innovative approach for the RI (resolution of identity) method applied to the Coulomb term represents the key technology of this work. As a striking feature, this approach operates exclusively in real space. Although the RI method is the chief ingredient, the development of further methods is required to achieve overall efficiency for the consumption of storage and time. One of these methods is used to compress the density and Kohn Sham matrices. Moreover, numerical integration of the exchange-correlation term has been improved applying an adaptive numerical integration scheme. The methods presented in this thesis are combined to the prototype of an RI-DFT program. Using this program single point energies on the gamma point can be calculated for systems with closed shells. Calculations have been performed and the results are used to assess the accuracy and efficiency achieved. This program forms the foundation of an efficient and competitive DFT code. It works numerically accurate and treats molecules and periodic systems on an equal footing.
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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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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 as shell structure, or atoms in molecules, could be characterised as regions of constant shape chemical potential. Our third investigation concerned the homogeneous scaling of the Kohn-Sham kinetic energy. We disproved certain existing relations in the literature; we then went on to derive simple bounds on the kinetic energy, and to numerically calculate the approximate scaling of the kinetic energy in atomic systems. Our fourth investigation concerned an improved Lieb-Oxford bound for the exchange-correlation energy. By improving the numerical optimisation in the last part of the proof, we were able to tighten the bound. The second part of our work focused on the search for new energy functionals, and procedures for developing new functionals. Our efforts have been in two areas. The first was an investigation of the correlation functional of Hartree-Fock-Kohn-Sham theory. We observed the deficiencies of current functionals in the reproduction of the correlation potential, and attempted to correct this by fitting a functional to best reproduce numerical correlation potentials. In doing so, we observed the highly non-local nature of correlation in Hartree-Fock-Kohn-Sham theory, and the important effect of the derivative discontinuity on the energy. The second investigation attempted an exhaustive study of the Generalised Gradient Approximation (GCA), within a well-defined ab initio model. We developed a rigorous fitting methodology, and constructed well-converged fits to conclusively explore the limits of the accuracy of the GCA. A large number of observations were made concerning the choice of functional basis, the importance of additional gradient corrections, and the role of exact exchange. We also applied our fitting methodology to the construction of approximate Kohn-Sham kinetic energy functionals, with some success.
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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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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 in α-quartz. Ab initio total energycalculations, based on the EMTO theory, have been used todetermine the elastic properties of Al1-xLixrandom alloys in the face-centered cubiccrystallographic phase. The obtained overall good agreementwith experiment demonstrates the applicability of the quantummechanics formulated within the framework of the DensityFunctional Theory for mapping the structural and mechanicalproperties of random alloys against chemical composition.

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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.
This electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.
Cataloged from student-submitted PDF version of thesis.
Includes bibliographical references (p. 117-136).
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 improves upon it by including higher level treatments of electronic correlation which are not readily available in Density-Functional Theory but are a keystone of wavefunction-based electronic structure methods. The method involves using CDFT to construct a small basis of hand-picked states which suffice to reasonably describe the static correlation present in a particular system, and efficiently computing electronic coupling elements between them. Analytical gradients were also implemented, involving computational effort roughly equivalent to the evaluation of an analytical Hessian for an ordinary DFT calculation. The routines were implemented within Q-Chem in a fashion accessible to end users; calculations were performed to assess how CDFT-CI improves reaction transition state energies, and to assess its ability to produce conical intersections, as compared to ordinary DFT. The analytical gradients enabled optimization of reaction transition-state structures, as well as geometry optimization on electronic excited states, with good results.
by Benjamin James Kaduk.
Ph.D.
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Книги з теми "Periodic density functional theory"

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Ramasami, Ponnadurai, ed. Density Functional Theory. Berlin, Boston: De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196.

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Dreizler, Reiner M., and Eberhard K. U. Gross. Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5.

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Gross, Eberhard K. U., and Reiner M. Dreizler, eds. Density Functional Theory. Boston, MA: Springer US, 1995. http://dx.doi.org/10.1007/978-1-4757-9975-0.

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Engel, Eberhard, and Reiner M. Dreizler. Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-14090-7.

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F, Nalewajski R., ed. Density functional theory. Berlin: Springer, 1996.

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Gross, E. K. U. 1953-, Dreizler Reiner M, North Atlantic Treaty Organization. Scientific Affairs Division., and NATO Advanced Study Institute on Density Functional Theory (1993 : Il Ciocco, Italy), eds. Density functional theory. New York: Plenum Press, 1995.

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7

Gross, Eberhard K. U. Density Functional Theory. Boston, MA: Springer US, 1995.

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Cancès, Eric, and Gero Friesecke, eds. Density Functional Theory. Cham: Springer International Publishing, 2023. http://dx.doi.org/10.1007/978-3-031-22340-2.

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Sahni, Viraht. Quantal Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-662-09624-6.

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Sahni, Viraht. Quantal Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2016. http://dx.doi.org/10.1007/978-3-662-49842-2.

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Частини книг з теми "Periodic density functional theory"

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Sarmah, Amrit. "Density Functional Theory (DFT): Periodic Advancement and New Challenges." In Research Methodology in Chemical Sciences, 219–30. Toronto : Apple Academic Press, 2016.: Apple Academic Press, 2017. http://dx.doi.org/10.1201/9781315366616-11.

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Sasanuma, Yuji. "Structure-Property Relationships of Polymers, Unraveled by Molecular Orbital, RIS, and Periodic Density Functional Theory Calculations." In ACS Symposium Series, 161–208. Washington, DC: American Chemical Society, 2020. http://dx.doi.org/10.1021/bk-2020-1356.ch010.

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Nakatani, Naoki, Jia-Jia Zheng, and Shigeyoshi Sakaki. "Approach of Electronic Structure Calculations to Crystal." In The Materials Research Society Series, 209–55. Singapore: Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-0260-6_11.

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AbstractNowadays, the importance of molecular crystals and solids with regular structures is increasing in both basic chemistry and applied fields. However, theoretical studies of those systems based on electronic structure theories have been limited. Although density functional theory (DFT) calculations using generalized gradient approximation type functional under periodic boundary condition is effective for such theoretical studies, we need some improvements for calculating the dispersion interaction and the excited state of crystals. Accordingly, in this chapter, two methods for calculating the electronic structures of molecular crystals are discussed: cluster-model/periodic-model (CM/PM)-combined method and quantum mechanics/periodic-molecular mechanics (QM/periodic-MM) method. In the CM/PM-combined method, an infinite crystal system is calculated by the DFT method under periodic boundary condition, and important moieties, which are represented by CMs, are calculated by either DFT method with hybrid-type functionals or wave function theories such as the Møller–Plesset second-order perturbation theory (MP2), spin-component-scaled-MP2, and coupled-cluster singles and doubles theory with perturbative triples (CCSD(T)). This method is useful for gas adsorption into crystals such as metal–organic frameworks. In the QM/periodic-MM method, an important moiety is calculated using a QM method such as the DFT method with hybrid-type functionals and wave function theories, where the effects of the crystal are incorporated into the QM calculation via the periodic MM method using a classical force field. This method is useful for theoretical studies of excited states and chemical reactions. The applications of these methods in the following processes are described in this chapter: adsorption of gas molecules on metal–organic frameworks, chemical reactions in crystals, and luminescence of the crystals of transition metal complexes. To the best of our knowledge, the theoretical calculations conducted in this chapter show one of the successful approaches of electronic structure theories to molecular crystals, because of the reasonable and practical approximations.
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Kalikmanov, V. I. "Density Functional Theory." In Nucleation Theory, 55–70. Dordrecht: Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-90-481-3643-8_5.

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Dixon, David A. "Density Functional Theory." In Encyclopedia of Earth Sciences Series, 1–7. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-39193-9_17-1.

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Dixon, David A. "Density Functional Theory." In Encyclopedia of Earth Sciences Series, 347–52. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-39312-4_17.

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Handy, N. C. "Density Functional Theory." In Quantum Mechanical Simulation Methods for Studying Biological Systems, 1–35. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/978-3-662-09638-3_1.

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Fulde, P. "Density Functional Theory." In Electron Correlations in Molecules and Solids, 39–59. Berlin, Heidelberg: Springer Berlin Heidelberg, 1995. http://dx.doi.org/10.1007/978-3-642-57809-0_3.

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Handy, Nicholas C. "Density Functional Theory." In Lecture Notes in Quantum Chemistry II, 91–124. Berlin, Heidelberg: Springer Berlin Heidelberg, 1994. http://dx.doi.org/10.1007/978-3-642-57890-8_2.

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Lindholm, E., and L. Åsbrink. "Density functional theory." In Lecture Notes in Chemistry, 17–35. Berlin, Heidelberg: Springer Berlin Heidelberg, 1985. http://dx.doi.org/10.1007/978-3-642-45595-7_3.

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Тези доповідей конференцій з теми "Periodic density functional theory"

1

Kharuk, N. V., V. V. Zalipaev, and D. R. Gulevich. "Exciton spectrum within the time-dependent density-functional theory in two models of one-dimensional periodic potential." In 2019 Days on Diffraction (DD). IEEE, 2019. http://dx.doi.org/10.1109/dd46733.2019.9016587.

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Hà, Nguye^̃n Ngọc, Tra^̀n Thành Hue^́, Nguye^́n Minh Thọ, Dong-Qing Wei, and Xi-Jun Wang. "Periodic Density Functional Theory Study of the Oxidative Dehydrogenation of n-butane on the (001) Surface of V[sub 2]O[sub 5]." In THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY—2008. AIP, 2009. http://dx.doi.org/10.1063/1.3108387.

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Mottishaw, Jeffery D., Mukul Dubey, Dmitri Kilin, Qi Hua Fan, and Haoran Sun. "Calculating electronic properties of the Si:SiO2 interface using density functional theory with periodical boundary condition." In 2013 IEEE International Conference on Electro/ Information Technology (EIT). IEEE, 2013. http://dx.doi.org/10.1109/eit.2013.6632685.

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He, Song, and Rajendra Singh. "Analytical Study of Helical Gear Dynamics With Sliding Friction Using Floquet Theory." In ASME 2007 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2007. http://dx.doi.org/10.1115/detc2007-34078.

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Analytical models of a helical gear pair are developed in order to examine the effect of sliding friction on the dynamic transmission error. Simplified 6 degree-of-freedom and single degree-of-freedom analytical models are developed. These models characterize the contact plane dynamics and capture the velocity reversal at the pitch line due to sliding friction. By assuming a constant mesh stiffness density along the contact lines, a linear time-varying model (with parametric excitation) is obtained. The effect of sliding friction is quantified by an effective mesh stiffness term. Floquet theory is then used to obtain closed-form solutions to the dynamic transmission error given periodic piece-wise linear tooth stiffness function. Responses to both initial conditions and forcing function under a nominal torque are derived. Analytical models are validated by comparing predictions with numerical simulations. Finally, parametrically-induced instability issues are briefly mentioned.
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5

Luo, Tengfei, and John R. Lloyd. "Ab-Initio Molecular Dynamics Study of Nano-Scale Thermal Energy Transport." In ASME 2007 2nd Energy Nanotechnology International Conference. ASMEDC, 2007. http://dx.doi.org/10.1115/enic2007-45033.

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Ab-initio molecular dynamics (MD) which employs density functional theory (DFT) is used to study thermal energy transport phenomena in nano-scale structures. Thermal equilibration in multiple thin layer structures with thicknesses less than 1 nanometer per layer is simulated. Different types of layer combinations are investigated. Periodic boundary conditions in all directions are used in all cases. Two neighboring layers are first set to different temperatures using Nose-Hoover thermostats, and then the process of energy equilibration is simulated with a “free run” (without any thermostat controlling the temperatures). The temperature evolutions in the two neighboring layers are computed. The atomic vibration power spectra are calculated and used to explain the phenomena observed in the simulation.
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Chikhaoui, Khaoula, Diala Bitar, Najib Kacem, and Noureddine Bouhaddi. "Robustness Analysis of the Collective Dynamics of Nonlinear Periodic Structures Under Parametric Uncertainty." In ASME 2016 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/imece2016-66720.

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In order to ensure more realistic design of nonlinear periodic structures, the collective dynamics of a coupled pendulums system is investigated under parametric uncertainties. A generic discrete analytical model combining the multiple scales method, the perturbation theory and a standing-wave decomposition is proposed and adapted to the presence of uncertainties. These uncertainties are taken into account through a probabilistic modeling implying that the stochastic parameters vary according to random variables of chosen probability density functions. The proposed model leads to a set of coupled complex algebraic equations written according to the number and positions of the uncertainties in the structure and numerically solved using the time integration Runge-Kutta method. The uncertainty propagation through the established model is finally ensured using the Latin Hypercube Sampling method. The analysis of the dispersion, in term of variability of the frequency and amplitude intervals of the multistability domain shows the effects of uncertainties on the stability and nonlinearity of a three coupled pendulums structure. The nonlinear aspect is strengthened, the multistability domain is wider, more stable branches are obtained and thus the multimode solutions are enhanced.
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Barrionuevo, Manoel V. F., Yuri Dezotti, Rafael Añez, Wdeson Pereira Barros, and Miguel A. San-Miguel. "Structural, Electronic, Magnetic and Adsorption Study of a Cu–3,4–Hpvb MOF." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202034.

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Herein, we present a theoretical study of a proposed metal-organic framework (MOF) based on Cu complexes of 3{2-(4-pyridinyl)vinylbenzoic} acid (3,4–Hpvb), which belongs to a monoclinic crystal symmetry system of type P121/c1. By using periodic boundary conditions (PBC) within the density functional theory (DFT) framework, as well as through the density of states (DOS) analysis, we suggest that thanks to the metal center, the bulk material has a magnetic character of about 2.27 μB/cell. All the coordinated atoms presented a slight magnetization character, and more interestingly, the carboxylic carbon from the acid groups is also influenced by the partial magnetization of its oxygen atom, which coordinates to the metal center. Yet for the adsorption studies, we show that the adsorption of a monoatomic gas as Ar tends to present little to no polarization of the MOF’s organic structure, and there is a decrease of the adsorption energy as more Ar atoms are added to the pore. Also, for CO2 the adsorption energy tends to decrease from 1 to 2 molecules but increase as the pore is populated with 3 to 4 molecules, causing a significant polarization of the MOF’s structure. Finally, we investigated the adsorption of dimethylformamide (DMF), which caused an expressive polarization of the MOF’s structure, and showed a strong interaction with the MOF, with increasing strength from 1 to 4 molecules.
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Tsuneda, Takao. "A multiconfigurational density functional theory." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009). AIP, 2012. http://dx.doi.org/10.1063/1.4771841.

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Sachdeva, Ritika, Prabhjot Kaur, V. P. Singh, and G. S. S. Saini. "Density functional theory studies of etoricoxib." In INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC 2015): Proceeding of International Conference on Condensed Matter and Applied Physics. Author(s), 2016. http://dx.doi.org/10.1063/1.4946581.

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Miranda, Vanessa Regina, and Nelson Henrique Morgon. "Estudo Teórico in silico da Interação entre Geraniol e o Sítio Ativo da Opsina Bovina." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202053.

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The bovine opsin protein, 6PGS, is present in the eye of the Bos taurus species, and has activity throughout the period of development of the retina, remaining until its adult stage. The interaction of the geraniol ligand, which has anti-inflammatory, antimicrobial and antioxidant activities, with the active site of the protein was studied through theoretical calculations using Density Functional Theory. The molecular structure results show that in the interaction process of geraniol with the active site of 6PGS there is a distortion in the geometry of the ligand. Through the UV-Vis spectra, a shift of the wavelength maximum value in relation to the free geraniol is observed, of the order of 50 nm.
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Звіти організацій з теми "Periodic density functional theory"

1

Salsbury Jr., Freddie. Magnetic fields and density functional theory. Office of Scientific and Technical Information (OSTI), February 1999. http://dx.doi.org/10.2172/753893.

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Wu, Jianzhong. Density Functional Theory for Phase-Ordering Transitions. Office of Scientific and Technical Information (OSTI), March 2016. http://dx.doi.org/10.2172/1244653.

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Feinblum, David V., Daniel Burrill, Charles Edward Starrett, and Marc Robert Joseph Charest. Simulating Warm Dense Matter using Density Functional Theory. Office of Scientific and Technical Information (OSTI), August 2015. http://dx.doi.org/10.2172/1209460.

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4

Ringnalda, Murco N. Novel Electron Correlation Methods: Multiconfigurational Density Functional Theory. Fort Belvoir, VA: Defense Technical Information Center, April 1997. http://dx.doi.org/10.21236/ada329569.

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Hudson, Bruce S. ''Inelastic Neutron Scattering and Periodic Density Functional Studies of Hydrogen Bonded Structures''. Office of Scientific and Technical Information (OSTI), October 2004. http://dx.doi.org/10.2172/833891.

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Burke, Kieron. Density Functional Theory with Dissipation: Transport through Single Molecules. Office of Scientific and Technical Information (OSTI), April 2012. http://dx.doi.org/10.2172/1039302.

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Mattsson, Ann Elisabet, Normand Arthur Modine, Michael Paul Desjarlais, Richard Partain Muller, Mark P. Sears, and Alan Francis Wright. Beyond the local density approximation : improving density functional theory for high energy density physics applications. Office of Scientific and Technical Information (OSTI), November 2006. http://dx.doi.org/10.2172/976954.

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Desjarlais, Michael Paul, and Thomas Kjell Rene Mattsson. High energy-density water: density functional theory calculations of structure and electrical conductivity. Office of Scientific and Technical Information (OSTI), March 2006. http://dx.doi.org/10.2172/902882.

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Pachter, Ruth, Kiet A. Nguyen, and Paul N. Day. Density functional Theory Based Generalized Effective Fragment Potential Method (Postprint). Fort Belvoir, VA: Defense Technical Information Center, July 2014. http://dx.doi.org/10.21236/ada609687.

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Huang, L., S. G. Lambrakos, N. Bernstein, A. Shabaev, and L. Massa. Absorption Spectra of Water Clusters Calculated Using Density Functional Theory. Fort Belvoir, VA: Defense Technical Information Center, July 2013. http://dx.doi.org/10.21236/ada587440.

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