Academic literature on the topic 'Periodic density functional theory'
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Journal articles on the topic "Periodic density functional theory"
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.
Full textRing, P. "Covariant density functional theory for rare isotopes." HNPS Proceedings 14 (December 5, 2019): 25. http://dx.doi.org/10.12681/hnps.2244.
Full textMcFarland, 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.
Full textRozanska, 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.
Full textSansone, 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.
Full textChen, 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.
Full textLin, 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.
Full textGavini, 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.
Full textSuryanarayana, 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.
Full textTowler, 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.
Full textDissertations / Theses on the topic "Periodic density functional theory"
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.
Full textSupported 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.
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.
Full textEsta 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
Laino, Teodoro. "Multigrid QM/MM approaches in ab initio molecular dynamics." Doctoral thesis, Scuola Normale Superiore, 2006. http://hdl.handle.net/11384/85799.
Full textBurow, 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.
Full textThis 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.
Schweigert, Igor Vitalyevich. "Ab initio Density Functional Theory." [Gainesville, Fla.] : University of Florida, 2005. http://purl.fcla.edu/fcla/etd/UFE0011614.
Full textLaming, Gregory John. "Density functional theory for molecules." Thesis, University of Cambridge, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.336907.
Full textChan, G. K. L. "Aspects of density functional theory." Thesis, University of Cambridge, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.597413.
Full textEsplugas, 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.
Full textTaga, 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.
Full textThis 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.
Kaduk, Benjamin James. "Constrained Density-Functional Theory--Configuration Interaction." Thesis, Massachusetts Institute of Technology, 2012. http://hdl.handle.net/1721.1/73175.
Full textThis 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.
Books on the topic "Periodic density functional theory"
Ramasami, Ponnadurai, ed. Density Functional Theory. Berlin, Boston: De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196.
Full textDreizler, 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.
Full textGross, 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.
Full textEngel, 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.
Full textF, Nalewajski R., ed. Density functional theory. Berlin: Springer, 1996.
Find full textGross, 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.
Find full textGross, Eberhard K. U. Density Functional Theory. Boston, MA: Springer US, 1995.
Find full textCancès, Eric, and Gero Friesecke, eds. Density Functional Theory. Cham: Springer International Publishing, 2023. http://dx.doi.org/10.1007/978-3-031-22340-2.
Full textSahni, Viraht. Quantal Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-662-09624-6.
Full textSahni, Viraht. Quantal Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2016. http://dx.doi.org/10.1007/978-3-662-49842-2.
Full textBook chapters on the topic "Periodic density functional theory"
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.
Full textSasanuma, 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.
Full textNakatani, 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.
Full textKalikmanov, 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.
Full textDixon, 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.
Full textDixon, 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.
Full textHandy, 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.
Full textFulde, 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.
Full textHandy, 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.
Full textLindholm, 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.
Full textConference papers on the topic "Periodic density functional theory"
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.
Full textHà, 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.
Full textMottishaw, 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.
Full textHe, 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.
Full textLuo, 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.
Full textChikhaoui, 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.
Full textBarrionuevo, 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.
Full textTsuneda, 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.
Full textSachdeva, 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.
Full textMiranda, 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.
Full textReports on the topic "Periodic density functional theory"
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.
Full textWu, Jianzhong. Density Functional Theory for Phase-Ordering Transitions. Office of Scientific and Technical Information (OSTI), March 2016. http://dx.doi.org/10.2172/1244653.
Full textFeinblum, 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.
Full textRingnalda, 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.
Full textHudson, 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.
Full textBurke, 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.
Full textMattsson, 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.
Full textDesjarlais, 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.
Full textPachter, 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.
Full textHuang, 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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