Libros sobre el tema "Electron density functionals"

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1

March, Norman H. Electron density theory of atoms and molecules. London: Academic Press, 1992.

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2

Mezey, Paul G. y Beverly E. Robertson. Electron, spin and momentum densities and chemical reactivity. New York: Kluwer Academic Publishers, 2002.

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3

Kryachko, Eugene S. Energy density functional theory of many-electron systems. Dordrecht: Kluwer Academic, 1990.

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4

Chattaraj, Pratim Kumar. Chemical reactivity theory: A density functional view. Boca Raton: Taylor & Francis, 2009.

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5

Kryachko, Eugene S. y Eduardo V. Ludeña. Energy Density Functional Theory of Many-Electron Systems. Dordrecht: Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-1970-9.

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6

Kryachko, Eugene S. Energy Density Functional Theory of Many-Electron Systems. Dordrecht: Springer Netherlands, 1990.

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7

K, Labanowski Jan, Andzelm J y Ohio Supercomputer Center Workshop on Theory and Applications of Density Functional Theory in Chemistry (1990 : Columbus, Ohio), eds. Density functional methods in chemistry. New York: Springer-Verlag, 1991.

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8

Vincenzo, Barone, Bencini Alessandro 1951- y Fantucci Piercarlo, eds. Recent advances in density functional methods. River Edge, N.J: World Scientific, 2002.

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9

Gidopoulos, N. I. The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State. Dordrecht: Springer Netherlands, 2003.

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10

Labanowski, Jan K. Density Functional Methods in Chemistry. New York, NY: Springer New York, 1991.

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11

Gidopoulos, N. I. y S. Wilson, eds. The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State. Dordrecht: Springer Netherlands, 2003. http://dx.doi.org/10.1007/978-94-017-0409-0.

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12

Michael, Springborg, ed. Density-functional methods in chemistry and materials science. Chichester: Wiley, 1997.

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13

E, Ellis D., ed. Density functional theory of molecules, clusters, and solids. Dordrecht: Kluwer Academic Publishers, 1995.

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14

C, Holthausen Max, ed. A chemist's guide to density functional theory. Weinheim: Wiley-VCH, 2000.

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15

Koch, Wolfram. A chemist's guide to density functional theory. 2a ed. Weinheim: Wiley-VCH, 2001.

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16

Weitao, Yang, ed. Density-functional theory of atoms and molecules. New York: Oxford University Press, 1989.

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17

1956-, Joubert Daniel, ed. Density functionals: Theory and applications : proceedings of the Tenth Chris Engelbrecht Summer School in Theoretical Physics held at Meerensee, near Cape Town South Africa, 19-29- January 1997. Berlin: Springer, 1998.

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18

Khein, Alexander. All-electron study of gradient corrections to the local density functional in metallic systems. Ithaca, N.Y: Cornell Theory Center, Cornell University, 1994.

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19

Goedecker, S. A critical assessment of the self-interaction corrected local density functional method and its algorithmic implementation. Ithaca, N.Y: Cornell Theory Center, Cornell University, 1996.

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20

Sabin, John R. From Electronic Structure to Time-Dependent Processes. Burlington: Elsevier, 1999.

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21

Olle, Eriksson, Andersson Per, Delin Anna, Grechnyev Oleksiy, Alouani Mebarek y SpringerLink (Online service), eds. Full-Potential Electronic Structure Method: Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory. Berlin, Heidelberg: Springer-Verlag Berlin Heidelberg, 2010.

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22

International School on Electronic Band Structure and its Applications (1986 Kanpur, India). Electronic band structure and its applications: Proceedings of the International School on Electronic Band Structure and its Applications, held at the Indian Institute of Technology, Kanpur, India, October 20-November 8, 1986. Berlin: Springer-Verlag, 1987.

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23

Theoretical alchemy: Modeling matter. Singapore: World Scientific, 2010.

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24

Mezey, Paul G. y Beverly E. Robertson. Electron, Spin and Momentum Densities and Chemical Reactivity. Springer, 2014.

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25

G, Mezey Paul y Robertson Beverly E, eds. Electron, spin and momentum densities and chemical reactivity. Dordrecht: Kluwer Academic Publishers, 2000.

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26

I, Gidopoulos N. y Wilson S. 1950-, eds. The fundamentals of electron density, density matrix, and density functional theory in atoms, molecules, and the solid state. Dordrecht: Kluwer Academic Publishers, 2003.

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27

(Editor), N. I. Gidopoulos y S. Wilson (Editor), eds. The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State (Progress in Theoretical Chemistry and Physics). Springer, 2003.

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28

Chattaraj, Pratim Kumar. Chemical Reactivity Theory: A Density Functional View. Taylor & Francis Group, 2009.

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29

Chattaraj, Pratim Kumar. Chemical Reactivity Theory: A Density Functional View. Taylor & Francis Group, 2009.

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30

Chattaraj, Pratim Kumar. Chemical Reactivity Theory: A Density Functional View. Taylor & Francis Group, 2009.

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31

Mezey, Paul G. Electron, Spin and Momentum Densities and Chemical Reactivity (UNDERSTANDING CHEMICAL REACTIVITY Volume 21). Springer, 2000.

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32

1927-, March Norman H. y Deb B. M, eds. The Single-particle density in physics and chemistry. London: Academic Press, 1987.

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33

Kryachko, E. S. y Eduardo V. Ludeña. Energy Density Functional Theory of Many-Electron Systems (Understanding Chemical Reactivity). Springer, 2007.

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34

Chattaraj, Pratim Kumar. Chemical Reactivity Theory. Taylor & Francis Group, 2020.

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35

Theory of Chemical Reactivity. CRC, 2008.

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36

Eriksson, Olle, Anders Bergman, Lars Bergqvist y Johan Hellsvik. Density Functional Theory. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198788669.003.0001.

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Density functional theory (DFT) has established itself as a very capable platform for modelling from first principles electronic, optical, mechanical and structural properties of materials. Starting out from the Dirac equation for the many-body system of electrons and nuclei, an effective theory has been developed allowing for materials specific and parameter free simulations of non-magnetic and magnetic solid matter. In this Chapter an introduction will be given to DFT, the Hohenberg-Kohn theorems, the Kohn-Sham equation, and the formalism for how to deal with non-collinear magnetism.
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37

Keller, L., C. Amador y M. P. Das. Density Functional Theory. Springer, 2014.

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38

Joubert, Daniel. Density Functionals: Theory and Applications. Springer, 2010.

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39

M, Seminario J., ed. Recent developments and applications of modern density functional theory. Amsterdam: Elsevier, 1996.

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40

Horing, Norman J. Morgenstern. Retarded Green’s Functions. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198791942.003.0005.

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Chapter 5 introduces single-particle retarded Green’s functions, which provide the probability amplitude that a particle created at (x, t) is later annihilated at (x′,t′). Partial Green’s functions, which represent the time development of one (or a few) state(s) that may be understood as localized but are in interaction with a continuum of states, are discussed and applied to chemisorption. Introductions are also made to the Dyson integral equation, T-matrix and the Dirac delta-function potential, with the latter applied to random impurity scattering. The retarded Green’s function in the presence of random impurity scattering is exhibited in the Born and self-consistent Born approximations, with application to Ando’s semi-elliptic density of states for the 2D Landau-quantized electron-impurity system. Important retarded Green’s functions and their methods of derivation are discussed. These include Green’s functions for electrons in magnetic fields in both three dimensions and two dimensions, also a Hamilton equation-of-motion method for the determination of Green’s functions with application to a 2D saddle potential in a time-dependent electric field. Moreover, separable Hamiltonians and their product Green’s functions are discussed with application to a one-dimensional superlattice in axial electric and magnetic fields. Green’s function matching/joining techniques are introduced and applied to spatially varying mass (heterostructures) and non-local electrostatics (surface plasmons).
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41

Vitos, Levente. Computational Quantum Mechanics for Materials Engineers: The EMTO Method and Applications. Springer, 2010.

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42

Computational Quantum Mechanics for Materials Engineers: The EMTO Method and Applications (Engineering Materials and Processes). Springer, 2007.

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43

Vitos, Levente. Computational Quantum Mechanics for Materials Engineers: The EMTO Method and Applications. Springer, 2007.

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44

1936-, Chong Delano P., ed. Recent advances in density functional methods. Singapore: World Scientific, 1995.

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45

Density Functional Methods in Chemistry. Springer, 2011.

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46

Parr, Robert G. y Yang Weitao. Density-Functional Theory of Atoms and Molecules. Oxford University Press, 1995. http://dx.doi.org/10.1093/oso/9780195092769.001.0001.

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This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.
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47

Politzer, P. y Jorge M. Seminario. Modern Density Functional Theory: A Tool for Chemistry. Elsevier Science & Technology Books, 1995.

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48

Kübler, Jürgen. Theory of Itinerant Electron Magnetism, 2nd Edition. 2a ed. Oxford University Press, 2021. http://dx.doi.org/10.1093/oso/9780192895639.001.0001.

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The book, in the broadest sense, is an application of quantum mechanics and statistical mechanics to the field of magnetism. Under certain well-described conditions, an immensely large number of electrons moving in the solid will collectively produce permanent magnetism. Permanent magnets are of fundamental interest, and magnetic materials are of great practical importance as they provide a large field of technological applications. The physical details describing the many-electron problem of magnetism are presented in this book on the basis of the density-functional approximation. The emphasis is on realistic magnets, for which the equations describing properties of the many-electron problem can only be solved by using computers. The great recent and continuing improvements are, to a very large extent, responsible for the progress in this field. Along with an introduction to the density-functional theory, the book describes representative computational methods and detailed formulas for physical properties of magnets, which include among other things the computation of magnetic ordering temperatures, the giant magnetoresistance, magneto-optical effects, weak ferromagnetism, the anomalous Hall and Nernst effects, and novel quasiparticles, such as Weyl fermions and magnetic skyrmions.
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49

Oshiyama, Atsushi y Susumu Okada. Roles of shape and space in electronic properties of carbon nanomaterials. Editado por A. V. Narlikar y Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533053.013.3.

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This article examines how internal space and boundary shapes affect the electronic properties of carbon nanomaterials by conducting total-energy electronic-structure calculations based on the density-functional theory. It first considers the existence of nanospace in carbon peapods before discussing boundaries in planar and tubular nanostructures. It also describes double-walled nanotubes, defects in carbon nanotubes, and hybrid structures of carbon nanotubes. Finally, it discusses the magnetic properties of zigzag-edged graphene ribbons and carbon nanotubes as well as the essential role of the edge state. The article shows that both space and peas (fullerenes) are decisive in electronic properties. In carbon peapods, nearly free-electron states occurring in the internal space hybridize with carbon orbitals and then make the peapod a new multicarrier system. The edge state belongs to a new class of electron states that is inherent to zigzag borders in hexagonally bonded networks.
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50

Koch, Wolfram y Max C. Holthausen. Chemist's Guide to Density Functional Theory. Wiley & Sons, Incorporated, John, 2001.

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