Relevant bibliographies by topics / Exchange energy functional

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Exchange energy functional'

Author: Grafiati
Published: 4 June 2021
Last updated: 9 February 2022

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Journal articles on the topic "Exchange energy functional"

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Andriotis, Antonis N. "LDA exchange-energy functional." Physical Review B 58, no. 23 (December 15, 1998): 15300–15303. http://dx.doi.org/10.1103/physrevb.58.15300.

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López-Boada, R., R. Pino, and E. V. Ludeña. "Locality of the exchange energy functional." Journal of Molecular Structure: THEOCHEM 501-502 (April 2000): 35–38. http://dx.doi.org/10.1016/s0166-1280(99)00411-x.

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GÁL, TAMÁS. "TREATMENTS OF THE EXCHANGE ENERGY IN DENSITY-FUNCTIONAL THEORY." International Journal of Modern Physics B 22, no. 14 (June 10, 2008): 2225–39. http://dx.doi.org/10.1142/s0217979208039344.

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Following a recent work [Gál, Phys. Rev. A64, 062503 (2001)], a simple derivation of the density-functional correction of the Hartree–Fock equations, the Hartree–Fock–Kohn–Sham equations, is presented, completing an integrated view of quantum mechanical theories, in which the Kohn–Sham equations, the Hartree–Fock–Kohn–Sham equations and the ground-state Schrödinger equation formally stem from a common ground: density-functional theory, through its Euler equation for the ground-state density. Along similar lines, the Kohn–Sham formulation of the Hartree–Fock approach is also considered. Further, it is pointed out that the exchange energy of density-functional theory built from the Kohn–Sham orbitals can be given by degree-two homogeneous N-particle density functionals (N = 1, 2, …), forming a sequence of degree-two homogeneous exchange-energy density functionals, the first element of which is minus the classical Coulomb-repulsion energy functional.
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Baumann, G., and R. Duscher. "The Functional Equations for the Kinetic and Exchange Energy Functionals." physica status solidi (b) 158, no. 2 (April 1, 1990): 573–87. http://dx.doi.org/10.1002/pssb.2221580219.

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Nagy, A. "Exchange energy in the exact exchange-only density functional theory." Journal of Physics B: Atomic, Molecular and Optical Physics 26, no. 1 (January 14, 1993): 43–48. http://dx.doi.org/10.1088/0953-4075/26/1/004.

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Laming, Gregory J., Volker Termath, and Nicholas C. Handy. "A general purpose exchange‐correlation energy functional." Journal of Chemical Physics 99, no. 11 (December 1993): 8765–73. http://dx.doi.org/10.1063/1.465598.

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Higuchi, Katsuhiko, and Masahiko Higuchi. "Exchange and correlation energy functional in the current-density functional theory." Physica B: Condensed Matter 312-313 (March 2002): 534–36. http://dx.doi.org/10.1016/s0921-4526(01)01180-2.

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Liu, Feng, and Tzu-Chiang Wang. "Total energy equation leading to exchange-correlation functional." Science China Physics, Mechanics & Astronomy 58, no. 5 (January 15, 2015): 1–6. http://dx.doi.org/10.1007/s11433-014-5639-2.

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Jemmer, Patrick, and Peter J. Knowles. "Exchange energy in Kohn-Sham density-functional theory." Physical Review A 51, no. 5 (May 1, 1995): 3571–75. http://dx.doi.org/10.1103/physreva.51.3571.

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Tozer, David J. "Effective homogeneity of the exchange-correlation energy functional." Physical Review A 58, no. 5 (November 1, 1998): 3524–27. http://dx.doi.org/10.1103/physreva.58.3524.

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Dissertations / Theses on the topic "Exchange energy functional"

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Khorashad, Arash Sorouri. "Investigation of the exchange energy density functional." Thesis, Imperial College London, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.504765.

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Density Functional Theory (DFT) is an important tool in the treatment of quantum many-body problems. In spite of being exact in principle, the application of DFT requires the use of approximations, because it involves an unknown universal functional called the exchange-correlation energy. In this thesis we describe an accurate and efficient extension of Chawla and Voth's planewave based algorithm for calculating exchange energies, exchange energy densities, and exchange energy gradients with respect to wave function parameters in systems of electrons subject to periodic boundary conditions. The theory and numerical results show that the computational effort scales almost linearly with the number of plane waves and quadratically with the number of k vectors. To obtain high accuracy with relatively few k vectors, we use an adaptation of Gygi and Baldereschi's method for reducing Brillouin zone integration errors. We then generate a large database of highly accurate exchange energy densities in 106 artificial but realistic solid-state systems. We use the database not only to examine the accuracy of some important existing exchange functionals, but also to show that there exists a smooth function of the local electron density, its gradient and Laplacian that fits our data well. We also study the effects of twist-averaging on the finite-size errors in the exchange energy of a uniform electron gas, using the Ewald, model periodic Coulomb (MPC) and screened Coulomb interactions. In the case of the Ewald interaction, this investigation is carried out in both the canonical (fixed particle number) and grand-canonical (fixed Fermi wave vector) ensembles. Finally, we study the new reciprocal-space approach to the . Coulomb finite-size errors introduced by Chiesa et al. and find that it is almost equivalent to the use of the MPC interaction.
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Tsutsui, Yuko. "EXPLORING FUNCTIONAL AND FOLDING ENERGY LANDSCAPES BY HYDROGEN-DEUTERIUM EXCHANGE MASS SPECTROMETRY." Case Western Reserve University School of Graduate Studies / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=case1196199391.

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Sanchez-Friera, Paula. "Total energy calculations from self-energy models." Thesis, University of York, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.369299.

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Armiento, Rickard. "The many-electron energy in density functional theory : from exchange-correlation functional design to applied electronic structure calculations." Doctoral thesis, Stockholm : AlbaNova Universitetscentrum, Skolan för Teknikvetenskap, Kungliga Tekniska högskolan, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-428.

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Odashima, Mariana Mieko. "Análise e aplicação do limite de Lieb-Oxford na teoria do funcional da densidade." Universidade de São Paulo, 2010. http://www.teses.usp.br/teses/disponiveis/76/76131/tde-14062010-164125/.

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Simulações de propriedades de estrutura eletrônica possuem fundamental importância para a física do estado sólido e química quântica. A teoria do funcional da densidade (DFT) é atualmente o método de estrutura eletrônica mais empregado, desde escalas atômicas e nanoscópicas até aglomerados biomoleculares. A acurácia da DFT depende essencialmente de aproximações para os efeitos de troca e correlação, para as quais existem vínculos a serem satisfeitos como forma de controlar sua construção. Esse é um tópico de grande importância, pois a construção de melhores funcionais é necessária para uma descrição cada vez mais precisa dos efeitos de muitos corpos na DFT. No presente trabalho, investigamos o comportamento da energia de troca e correlação e o desenvolvimento de funcionais aproximados sob a ótica de um vínculo universal de sistemas de interação Coulombiana, o limite inferior de Lieb-Oxford. Primeiramente apresentamos evidências de que em diversas classes de sistemas a energia de troca e correlação é distante do limite de Lieb-Oxford. A redução do limite foi implementada nos funcionais Perdew-Burke-Erzenhof (PBE), porém a forma com que o vínculo é implementado apenas aumentou a energia de troca. Propusemos em seguida que o limite de Lieb-Oxford não fosse utilizado apenas para determinar o valor de um parâmetro, como em PBE, mas que fosse ponto-de-partida de uma nova forma família de funcionais, do tipo hiper-GGA. Exploramos uma construção não-empírica, com implementação pós-autoconsistente. A particular forma proposta se beneficiou da redução do limite Lieb-Oxford, obtendo resultados satisfatórios para as energias de correlação.
Electronic-structure calculations play a fundamental role in solid-state physics and quantum chemistry. Density-functional theory (DFT) is today the most-widely used electronic-structure method, from atomic and nanoscopic scales to biomolecular aggregates. The accuracy of DFT depends essentially on approximations to the exchange and correlation energy, which are controlled by exact constraints. This is a very important issue, since the improvement of functionals is the key to a better description of many-body effects. In the present work, we investigate the exchange-correlation energy and approximate functionals from the viewpoint of an universal constraint on interacting Coulomb systems: the Lieb-Oxford lower bound. Initially we present evidence that for several classes of systems (atoms, ions, molecules and solids), the actual exchange-correlation energies are far from the Lieb-Oxford lower bound. A tighter form of this bound was conjectured; implemented in the Perdew-Burke-Erzenhof (PBE) functionals, and tested for atoms, molecules and solids. Finally, we propose to use the Lieb-Oxford bound not just to fix the value of a parameter as in PBE, but as a starting point for a new family of hyper-GGA functionals. For these, we explored a non-empirical construction, investigating its performance for atoms and small molecules post-selfconsistently. The particular HGGA proposed benefited from the tightening of the Lieb-Oxford bound and exhibited satisfactory correlation energies.
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Schweinefuß, Maria E., Sergej Springer, Igor A. Baburin, Todor Hikov, Klaus Huber, Stefano Leoni, and Michael Wiebcke. "Zeolitic imidazolate framework-71 nanocrystals and a novel SOD-type polymorph: solution mediated phase transformations, phase selection via coordination modulation and a density functional theory derived energy landscape." Royal Society of Chemistry, 2014. https://tud.qucosa.de/id/qucosa%3A36102.

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We report a rapid additive-free synthesis of nanocrystals (NCs) of RHO-type ZIF-71 (1) of composition [Zn(dcim)₂] (dcim = 4,5-dichloroimidazolate) in 1-propanol as solvent at room temperature. NC-1 has a size of 30–60 nm and exhibits permanent microporosity with a surface area (SBET = 970 m² g−¹) comparable to that of microcrystalline material. When kept under the mother solution NC-1 undergoes transformation into a novel SOD-type polymorph (2), which in turn converts into known ZIF-72 (3) with lcs topology. It is shown that microcrystals (MCs) of 2 can be favourably synthesised using 1-methylimidazole as a coordination modulator. NC-2 with size <200 nm was prepared using NC-ZIF-8 as a template with SOD topology in a solvent assisted ligand exchange-related process. DFT-assisted Rietveld analysis of powder XRD data revealed that novel polymorph 2 possesses an unusual SOD framework conformation. 2 was further characterised with regard to microporosity (SBET = 597 m² g−¹) and thermal as well as chemical stability. DFT calculations were performed to search for further potentially existing but not-yet synthesised polymorphs in the [Zn(dcim)₂] system.
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Morbec, Juliana Maria Abreu da Silva. "Magnetismo orbital em sistemas de muitos elétrons." Universidade de São Paulo, 2009. http://www.teses.usp.br/teses/disponiveis/76/76131/tde-26032009-150954/.

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Neste trabalho investigamos os efeitos do magnetismo orbital sobre o gás de elétrons tridimensional e sobre íons de camadas abertas em matrizes metálicas. Derivamos uma expressão analítica fechada para a energia de troca do gás de elétrons tridimensional na presença de fortes campos magnéticos, incluindo contribuições do segundo nível de Landau e polarização de spin arbitrária. Esse cálculo generaliza e corrige resultados anteriores disponíveis na literatura. Em seguida, realizamos um cálculo numérico da energia de troca do gás de elétrons tridimensional na presença de campos magnéticos, permitindo a ocupação de um número ilimitado de níveis de Landau, possibilitando assim a obtenção da energia de troca para quaisquer valores de campo magnético e densidade. Em uma abordagem independente, usamos as aproximações de Thomas-Fermi e Thomas-Fermi-Dirac para construir modelos simples para a função dielétrica do gás de elétrons tridimensional no regime de campos magnéticos muito fortes (apenas o primeiro nível de Landau ocupado). Finalmente, estabelecemos vínculos entre os tratamentos fenomenológicos e de primeiros princípios do magnetismo orbital em íons de camadas abertas em matrizes metálicas. Esses vínculos forneceram um embasamento teórico para o uso dos termos de polarização orbital em cálculos Kohn-Sham e levaram à obtenção de expressões aproximadas para os funcionais de troca-correlação da teoria do funcional da densidade de corrente.
In this work, we investigate the effects of orbital magnetism in the three-dimensional electron gas and in open-shell ions in a solid. We derive a closed analytical expression for the exchange energy of the three-dimensional electron gas in strong magnetic fields including the contribution of the second Landau level and arbitrary spin polarization. This calculation generalizes and corrects earlier results available in the literature. Next, we perform a numerical calculation of the exchange energy of the three-dimensional electron gas in a magnetic field, allowing several Landau levels to be occupied, to obtain the exchange energy for arbitrary values of magnetic field and density. In an independent approach, we use the Thomas-Fermi and Thomas-Fermi-Dirac approximations to construct simple model dielectric functions for the three-dimensional electron gas in the strong magnetic field regime (where only the lowest Landau level is occupied). Finally, we establish links between the phenomenological and the first-principles treatment of orbital magnetism in open-shell ions in solids. These links provide a theoretical foundation for the use of orbital polarization terms in Kohn-Sham calculations and allow to obtain approximations to the exchange-correlation functionals of current-density functional theory.
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Olovsson, Weine. "Influence of Global Composition and Local Environment on the Spectroscopic and Magnetic Properties of Metallic Alloys." Doctoral thesis, Uppsala University, Department of Physics, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-5823.

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Theoretical investigations of spectroscopic and magnetic properties of metallic systems in the bulk, as well as in nanostructured materials, have been performed within the density functional theory. The major part of the present work studies the differences between binding energies of electrons tightly bound to the atoms, the so-called core electrons (in contrast with the valence electrons), that is, core-level binding energy shift (CLS).

By comparison between corresponding elemental core-levels for atoms situated in different chemical environments we obtain fundamental understanding of bonding properties of materials. The method of choice was the complete screening picture, which includes initial and final state effects on the same footing. The usefulness of CLS stems from that it is sensitive to differences in the chemical environment of an atom, which can be affected on one hand by the global composition of e.g. disordered materials, surfaces and interfaces, and on the other hand by the very local environment around an atom. Here CLSs have been obtained for both components in the fcc random alloys AgPd, CuPd, CuNi, CuPt, CuAu, PdAu, NiPd and NiPt. Moreover the model was extended to the Auger kinetic energy shift for the LMM Auger transition in AgPd alloys. Studies were also applied to the near surface and interface regions of PdMn nano structures on Pd(100), thin CuPd and AgPd films on inert Ru(0001), and at interfaces. The disorder broadening on CLS due to local environment effects was calculated in selected alloys.

A part of the thesis concern investigations related to the magnetic ordering in Invar alloys, including the influence of local environment effects. A study was made for the dependence of effective exchange parameter on the electron concentration, volume and local chemical composition.

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Maggi, Luca [Verfasser], Paolo [Akademischer Betreuer] Carloni, and Benjamin [Akademischer Betreuer] Stamm. "How vibrational energy exchange study in proteins can shed the light on important biological functions / Luca Maggi ; Paolo Carloni, Benjamin Stamm." Aachen : Universitätsbibliothek der RWTH Aachen, 2020. http://d-nb.info/1240689373/34.

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Colson, Tobias A., and tobiascolson@gmail com. "Large Angle Plasmon Scattering in Metals and Ceramics." RMIT University. Applied Sciences, 2007. http://adt.lib.rmit.edu.au/adt/public/adt-VIT20090212.143048.

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This investigation is primarily concerned with the low loss, or plasmon region of an electron energy loss spectrum. Specifically, why these spectra have the shape and form that they do; what the significance of the material is in determining the shape and form of these spectra; what can be done with plasmon excited electrons; and how all of this fits in with the current theory of plasmon excitation. In particular, the concept of plasmon scattering being an energy transfer process of a coupled wave in the material is explored. This gives rise to slightly different explanations of the plasmon scattering process to the status quo. Multiple scattering is typically pictured as a combination of separate and independent, elastic and inelastic scattering events interactively contributing to a final exit wave function. However, this investigation explores the idea of the elastic and inelastic components being a coupled event, and what the consequences of this idea are from a conceptual point of view. The energy transfer process itself, does not deviate from a virtual particle exchange description that is consistent with the standard model. However, the two significant points made throughout the chapters are one: that the elastic and inelastic scattering events are coupled rather than separate, and two: that each succussive higher order scattering event in multiple scattering scenarios, are dependant and connecte d rather than independent.
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Books on the topic "Exchange energy functional"

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United States. Congress. House. Committee on Energy and Commerce. Subcommittee on Telecommunications and Finance. SEC/CFTC jurisdictional issues: Hearings before the Subcommittee on Telecommunications and Finance of the Committee on Energy and Commerce, House of Representatives, One Hundred First Congress, second session, on H.R. 4477, a bill to combine the functions of the Commodity Futures Trading Commission and the Securities and Exchange Commission ... May 3 and 24, 1990. Washington: U.S. G.P.O., 1990.

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Henriksen, Niels Engholm, and Flemming Yssing Hansen. Potential Energy Surfaces. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.003.0003.

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This chapter discusses potential energy surfaces, that is, the electronic energy as a function of the internuclear coordinates as obtained from the electronic Schrödinger equation. It focuses on the general topology of such energy surfaces for unimolecular and bimolecular reactions. To that end, concepts like saddle point, barrier height, minimum-energy path, and early and late barriers are discussed. It concludes with a discussion of approximate analytical solutions to the electronic Schrödinger equation, in particular, the interaction of three hydrogen atoms expressed in terms of Coulomb and exchange integrals, as described by the so-called London equation. From this equation it is concluded that the total electronic energy is not equal to the sum of H–H pair energies. Finally, a semi-empirical extension of the London equation—the LEPS method—allows for a simple but somewhat crude construction of potential energy surfaces.
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Boero, Mauro, and Masaru Tateno. Quantum-theoretical approaches to proteins and nucleic acids. Edited by A. V. Narlikar and Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533046.013.17.

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This article describes quantum methods used to study proteins and nucleic acids: Hartree–Fock all-electron approaches, density-functional theory approaches, and hybrid quantum-mechanics/molecular-mechanics approaches. In addition to an analysis of the electronic structure, quantum-mechanical approaches for simulating proteins and nucleic acids can elucidate the cleavage and formation of chemical bonds in biochemical reactions. This presents a computational challenge, and a number of methods have been proposed to overcome this difficulty, including enhanced temperature methods such as high-temperature molecular dynamics, parallel tempering and replica exchange. Alternative methods not relying on the knowledge a priori of the final products make use of biasing potentials to push the initial system away from its local minimum and to enhance the sampling of the free-energy landscape. This article considers two of these biasing techniques, namely Blue Moon and metadynamics.
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Horing, Norman J. Morgenstern. Random Phase Approximation Plasma Phenomenology, Semiclassical and Hydrodynamic Models; Electrodynamics. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198791942.003.0010.

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Chapter 10 reviews both homogeneous and inhomogeneous quantum plasma dielectric response phenomenology starting with the RPA polarizability ring diagram in terms of thermal Green’s functions, also energy eigenfunctions. The homogeneous dynamic, non-local inverse dielectric screening functions (K) are exhibited for 3D, 2D, and 1D, encompassing the non-local plasmon spectra and static shielding (e.g. Friedel oscillations and Debye-Thomas-Fermi shielding). The role of a quantizing magnetic field in K is reviewed. Analytically simpler models are described: the semiclassical and classical limits and the hydrodynamic model, including surface plasmons. Exchange and correlation energies are discussed. The van der Waals interaction of two neutral polarizable systems (e.g. physisorption) is described by their individual two-particle Green’s functions: It devolves upon the role of the dynamic, non-local plasma image potential due to screening. The inverse dielectric screening function K also plays a central role in energy loss spectroscopy. Chapter 10 introduces electromagnetic dyadic Green’s functions and the inverse dielectric tensor; also the RPA dynamic, non-local conductivity tensor with application to a planar quantum well. Kramers–Krönig relations are discussed. Determination of electromagnetic response of a compound nanostructure system having several nanostructured parts is discussed, with applications to a quantum well in bulk plasma and also to a superlattice, resulting in coupled plasmon spectra and polaritons.
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Meier, Dennis, Jan Seidel, Marty Gregg, and Ramamoorthy Ramesh. Domain Walls. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780198862499.001.0001.

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Technological evolution and revolution are both driven by the discovery of new functionalities, new materials and the design of yet smaller, faster, and more energy-efficient components. Progress is being made at a breathtaking pace, stimulated by the rapidly growing demand for more powerful and readily available information technology. High-speed internet and data-streaming, home automation, tablets and smartphones are now ‘necessities’ for our everyday lives. Consumer expectations for progressively more data storage and exchange appear to be insatiable. In this context, ferroic domain walls have attracted recent attention as a completely new type of oxide interface. In addition to their functional properties, such walls are spatially mobile and can be created, moved, and erased on demand. This unique degree of flexibility enables domain walls to take an active role in future devices and hold a great potential as multifunctional 2D systems for nanoelectronics. With domain walls as reconfigurable electronic 2D components, a new generation of adaptive nano-technology and flexible circuitry becomes possible, that can be altered and upgraded throughout the lifetime of the device. Thus, what started out as fundamental research, at the limit of accessibility, is finally maturing into a promising concept for next-generation technology.
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Course, Magnus. Palin. University of Illinois Press, 2017. http://dx.doi.org/10.5406/illinois/9780252036477.003.0006.

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This chapter looks at the ritual hockey game of palin. Ritual hockey constitutes an engagement with “potential affines”—potential friends and enemies—in a number of different ways and at a number of different levels. This engagement may be one of symbolic warfare or of reciprocal exchange, which can perhaps be viewed as structurally equivalent forms—a fact suggested by the interchangeability of the terms for “friend” and “enemy.” By constructing and elaborating on difference, ritual hockey functions as a key way Mapuche people expand their social networks; and it is through this expansion of relations with others that they create themselves.
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Book chapters on the topic "Exchange energy functional"

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Engel, Eberhard, and Reiner M. Dreizler. "Exchange-Correlation Energy Functional." In Theoretical and Mathematical Physics, 109–217. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-14090-7_4.

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Burke, Kieron. "Digging into the Exchange-Correlation Energy: The Exchange-Correlation Hole." In Electronic Density Functional Theory, 19–29. Boston, MA: Springer US, 1998. http://dx.doi.org/10.1007/978-1-4899-0316-7_2.

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Shick, J. Malcolm. "Energy metabolism and respiratory gas exchange." In A Functional Biology of Sea Anemones, 119–73. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3080-6_3.

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Engel, E., S. Keller, and R. M. Dreizler. "Relativistic Corrections to the Exchange-Correlation Energy Functional." In Electronic Density Functional Theory, 149–63. Boston, MA: Springer US, 1998. http://dx.doi.org/10.1007/978-1-4899-0316-7_11.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "Explicit Functionals I: Kinetic and Exchange Energy Functionals Derived from the One-Particle Density Matrix." In Density Functional Theory, 75–137. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_5.

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Vosko, S. H., and L. D. Macdonald. "Exchange-Only Energy Functionals from Atomic Exchange Energy Densities." In Condensed Matter Theories, 101–11. Boston, MA: Springer US, 1987. http://dx.doi.org/10.1007/978-1-4613-0917-8_12.

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Perdew, John P., Jianmin Tao, and Stephan Kümmel. "Uniform Density Limit of Exchange-Correlation Energy Functionals." In ACS Symposium Series, 13–25. Washington, DC: American Chemical Society, 2007. http://dx.doi.org/10.1021/bk-2007-0958.ch002.

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Engel, Eberhard. "Orbital-Dependent Functionals for the Exchange-Correlation Energy: A Third Generation of Density Functionals." In Lecture Notes in Physics, 56–122. Berlin, Heidelberg: Springer Berlin Heidelberg, 2003. http://dx.doi.org/10.1007/3-540-37072-2_2.

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Pou, P., R. Oszwaldowski, R. Pérez, F. Flores, and J. Ortega. "Exchange-Correlation Energy as a Function of the Orbital Occupancies." In Electron Correlations and Materials Properties 2, 253–61. Boston, MA: Springer US, 2002. http://dx.doi.org/10.1007/978-1-4757-3760-8_14.

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Krieger, Joseph B., Yan Li, and Gerald J. Iafrate. "Recent Developments in Kohn-Sham Theory for Orbital-Dependent Exchange-Correlation Energy Functionals." In NATO ASI Series, 191–216. Boston, MA: Springer US, 1995. http://dx.doi.org/10.1007/978-1-4757-9975-0_9.

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Conference papers on the topic "Exchange energy functional"

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March, N. H. "Electron confinement: Models of kinetic and exchange energy functionals." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390179.

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Perdew, John P. "Jacob’s ladder of density functional approximations for the exchange-correlation energy." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390175.

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Kiknadze, G. I., I. A. Gachechiladze, and T. T. Barnaveli. "The Concept Design of Tornado Like Jet Condenser Heat Exchanger." In ASME 2013 Heat Transfer Summer Conference collocated with the ASME 2013 7th International Conference on Energy Sustainability and the ASME 2013 11th International Conference on Fuel Cell Science, Engineering and Technology. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/ht2013-17671.

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The concept design and fabrication of cost-effective and resource-saving Tornado Like Jet Condensers Heat Exchangers is described. Tornado Like Jet (TLJ) Technologies are utilizing the features of the streams of the continuous medium over the surfaces with dimples of double curvature inducing the secondary twisted vortexes self organization. (TLJ) Technologies are characterized by high functional efficiency of heat and mass exchange. The project is based on theoretical and experimental results obtained by the authors of the project in past years in development of a (TLJ) Technologies package.
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Chabukswar, Kaustubh A., and Charles A. Garris. "Energy Analysis of Single Effect Thermal Vapor Compression Desalination Process Based on Pressure Exchange Phenomenon." In ASME 2009 International Mechanical Engineering Congress and Exposition. ASMEDC, 2009. http://dx.doi.org/10.1115/imece2009-12039.

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A closed loop single effect thermal vapor compression desalination process is simulated based on pressure exchange phenomenon. Here the conventional ejector is replaced by a compressor-turbine device, where the high energy primary fluid expands over the turbine that drives the compressor through an ideal drive shaft. The compressor in turn compresses the low energy secondary fluid. Both the fluids are discharged at a constant pressure in a common mixing chamber where they undergo adiabatic mixing and then are discharged at an intermediate energy level. The functionality of the compressor-turbine device is similar to that of an ejector, hence this is also known as the turbomachinery analog of an ejector. The medium of energy transfer between the two fluids in case of compressor-expander device is pressure exchange. Energy analysis of the model is performed under various operating conditions. Key functional parameter like the boiling temperature, compression ratio, compressor-expander efficiencies and primary pressure are varied and its effect on the energy consumption per unit of distillate produced is examined. The system performance is evaluated based on the standard factors that affect the cost of the distillate like, thermal performance ratio, energy performance ratio and specific flow rate of cooling water. The model takes into consideration the inlet seawater conditions and its fouling effects as well as the use of superheated primary steam and its effects on performance of the system. With increase in the analog efficiency the energy consumption and thermal performance ratio improves steadily, where as it is observed that the flow rate of the distillate produced decreases. Initial results have shown performance ratios as high as 5.5 for ideal conditions at low primary pressures and low boiling temperature.
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Han, Wutao, Linghong Tang, Gongnan Xie, and Qiuwang Wang. "Performance Comparison of Particle Swarm Optimization and Genetic Algorithm in Rolling Fin-Tube Heat Exchanger Optimization Design." In ASME 2008 Heat Transfer Summer Conference collocated with the Fluids Engineering, Energy Sustainability, and 3rd Energy Nanotechnology Conferences. ASMEDC, 2008. http://dx.doi.org/10.1115/ht2008-56213.

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A method for optimization designs of rolling fin-tube heat exchangers was put forward with Particle Swarm Optimization (PSO) and Genetic Algorithm (GA), respectively. The length of tube bundles, the row numbers of tubes, the width of heat exchanger core and fin pitch were used as the optimization variables. The allowable pressure drop and heat exchange requirements were considered as restrictive conditions. According to specific design requirements, the volume, weight or pressure drop may be chosen as the optimization objective function. In the same design parameters, ranges of the search variables and restrictive conditions, optimization results compared with GA, the minimum volume, weight and pressure drop PSO could decrease by 3.34%, 4.31% and 14.04%, respectively, and corresponding CPU time could be reduced by 32.39%, 40.23% and 33.45%, respectively. In the fields of optimization designs of heat exchanger, Particle Swarm Optimization is a promising optimization method.
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Demir, Hakan, Ahmet Koyun, and S¸ O¨zgu¨r Atayılmaz. "Determination of Optimum Design Parameters of Horizontal Parallel Pipe and Vertical U-Tube Ground Heat Exchangers." In ASME 2009 Heat Transfer Summer Conference collocated with the InterPACK09 and 3rd Energy Sustainability Conferences. ASMEDC, 2009. http://dx.doi.org/10.1115/ht2009-88206.

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The most important part of a ground source heat pump (GSHP) is the ground heat exchanger (GHE) that consists of pipes buried in the soil and is used for transferring heat between the soil and the heat exchanger of the ground source heat pump. Soil composition, thermal properties and water content affect the length of ground heat exchanger. Another parameter affects the size of the ground heat exchanger is the shape. There are two basic ground heat exchanger configurations: vertical U-tube and horizontal parallel pipe. There are plenty of works on ground source heat pumps and ground heat exchangers in the literature. Most of the works on ground heat exchangers are based on the heat transfer in the soil and temperature distribution around the coil. Some of the works for thermo-economic optimization of thermal systems are based on thermodynamic cycles. This study covers comparative thermo-economical analysis of horizontal parallel pipe and vertical u-tube ground heat exchangers. An objective function has been defined based on heating capacity, investment and energy consumption costs of ground heat exchanger. Investment and energy consumption costs were taken into account as total cost in the objective function. The effects of the soil thermal conductivity, number of pipes, thermal capacity of ground heat exchanger, pipe diameter and the burial depth on the objective function were examined. The main disadvantage of U-tube ground heat exchanger is higher borehole cost that makes installation cost higher than parallel pipe ground heat exchanger. To make reference functions equal for both type of ground heat exchangers, the borehole cost must be under 20 $/m (now 55 $/m) for a given heating or cooling capacity. The performance of ground heat exchangers depends on the soil characteristics especially the soil thermal conductivity.
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Kephart, Jacob, and G. F. Jones. "Optimizing a Functionally Graded Metal-Matrix Heat Sink Through Growth of a Constructal Tree of Convective Fins." In ASME 2013 Heat Transfer Summer Conference collocated with the ASME 2013 7th International Conference on Energy Sustainability and the ASME 2013 11th International Conference on Fuel Cell Science, Engineering and Technology. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/ht2013-17384.

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This work focuses on an analytical approach to understand optimal material utilization in metal matrix heat exchangers. An objective of this work is to develop a bridge between a fully defined and discrete structure to that of a functionally graded porous media. A porous media heat exchanger is a structure which uses porous material, such as a metal foam, to achieve large convective surface areas in a small volume while also using the media as a conductive path from the heat source or sink. Therefore, a functionally graded porous media heat exchanger has a porosity that is specified as a function of position. Constructal theory is used here to develop increasingly complex convective fin structures, optimized at each level of complexity, which have a resulting characteristic of 2-D functional grading. The approach described here is developed from first principles by using Fourier’s law to develop analytical solutions and seeks to yield an optimized heat exchanger configuration that maximizes total heat transfer subject to a fixed amount conductive material, total volume, and flow condition.
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Felföldi, János. "Capacity building on the field of Life Sciences – fields to articulate project ideas for CARPE partners." In CARPE Conference 2019: Horizon Europe and beyond. Valencia: Universitat Politècnica València, 2019. http://dx.doi.org/10.4995/carpe2019.2019.10197.

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Within the Faculty of Economics and Business (UD) our research group focuses on Lifestyle and Health Sciences. We define health as a complex psycho-bio and social phenomenon and the overall goal is to promote, assist and implement Sustainable Lifestyle. However Sustainable Lifestyle has many corresponding scientific sub-categories, beyond our activities we concentrate on (1) the present trends and future potential of sustainable food consumption, covering special consumer demands on functional food, organic, ethical , fairly traded, LOHAS and local products, plant-based diet and cultured (lab-grown) meat, Sustainable European traditional pig (Fatty Pig) etc., (2) Short Food Supply Chain, (3) renewable energy, and (4) the economic, social, health preserving effects of physical activity. Our aim is to run professional lifestyle studies focusing on actual research issues of Health Industry. Within the scope of Sustainable Lifestyle we wish to contribute to general awareness-raising about Health Economy with a special attention on social health-consciousness. Our proposal initiates seek future collaborations with CARPE members due to 1. Organisation of joint educational (bachelor, master and PhD) events; 2. Exchange of students; 3. Exchange of teaching and research staff; 5. Exchange of articles, publications and other scientific information; 6. Organisation of common scientific conferences.
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Miles, Paul, William Oates, Lider Leon, and Ralph Smith. "Uncertainty Analysis of Ferroelectric Polydomain Structures." In ASME 2017 Conference on Smart Materials, Adaptive Structures and Intelligent Systems. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/smasis2017-3916.

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Ferroelectric materials exhibit strong electromechanical behavior which has led to the production of a wide variety of adaptive structures and intelligent systems, ranging from structural health monitoring sensors, energy harvesting circuits, and flow control actuators. Given the large number of applications, accurate prediction of ferroelectric materials constitutive behavior is critical. This presents many challenges, including the need to predict behavior from electronic structures up to macroscropic continuum. Many of the structure-property relations in these materials can be accurately calculated using density functional theory (DFT). However, DFT is not necessarily conducive to the large scale computations required to solve these problems on a continuum scale. Introducing a phase field polarization order parameter is an alternative approach, which provides a means to simulate the length scale gap between nano- and microscale domain structure evolution. The introduction of the phase field approximation results in uncertainty. Bayesian statistical analysis is an ideal tool for quantifying the uncertainty associated with the continuum phase field model parameters. Analyses of monodomain structures allows for identification of Landau energy and electrostrictive stress parameters. Identifying the exchange parameters, which are proportional to the polarization gradients, requires consideration of polydomain structures. This is a nontrivial problem as domain wall structures are fully coupled between the Landau energy, electrostrictive, and exchange parameters. Accurately quantifying the uncertainty in the phase field parameters will provide insight into the nonlinear constitutive behavior.
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Amidpour, Majid, and Abazar Vahdat Azad. "Economic Optimization of Shell and Tube Heat Exchanger Based on Constructal Theory." In ASME 2010 4th International Conference on Energy Sustainability. ASMEDC, 2010. http://dx.doi.org/10.1115/es2010-90360.

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In this paper, the new approach of Constructal theory has been employed to design shell and tube heat exchangers. Constructal theory is a new method for optimal design in engineering applications. The purpose of this paper is optimization of shell and tube heat exchangers by reduction of total cost of the exchanger using the constructal theory. The total cost of the heat exchanger is the sum of operational costs and capital costs. The overall heat transfer coefficient of the shell and tube heat exchanger is increased by the use of constructal theory. Therefore, the capital cost required for making the heat transfer surface is reduced. Moreover, the operational energy costs involving pumping in order to overcome frictional pressure loss are minimized in this method. Genetic algorithm is used to optimize the objective function which is a mathematical model for the cost of the shell and tube heat exchanger and is based on constructal theory. The results of this research represent more than 50% reduction in costs of the heat exchanger.
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Reports on the topic "Exchange energy functional"

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Mix, Scott R., Mark A. Rice, Charles M. Schmidt, Scott Neumann, Siddharth Sridhar, Surya V. Singh, Carlos Gonzales-Perez, Michael L. Cohen, and Chris Peloquin. Universal Utility Data Exchange (UUDEX) Functional Design Requirements: Cybersecurity of Energy Delivery Systems Research and Development. Office of Scientific and Technical Information (OSTI), November 2018. http://dx.doi.org/10.2172/1510730.

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