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Books on the topic 'Density functional theory (DFT)'

Author: Grafiati

Published: 4 June 2021

Last updated: 19 April 2025

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1

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

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2

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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3

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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4

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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5

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

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6

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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8

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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9

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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10

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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11

Nalewajski, R. F., ed. Density Functional Theory II. Berlin/Heidelberg: Springer-Verlag, 1996. http://dx.doi.org/10.1007/bfb0016641.

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12

Dobson, John F., Giovanni Vignale, and Mukunda P. Das, eds. Electronic Density Functional Theory. Boston, MA: Springer US, 1998. http://dx.doi.org/10.1007/978-1-4899-0316-7.

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13

Nalewajski, R. F., ed. Density Functional Theory I. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/3-540-61091-x.

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14

Nalewajski, R. F., ed. Density Functional Theory IV. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/3-540-61131-2.

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15

Nalewajski, R. F., ed. Density Functional Theory III. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/3-540-61132-0.

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16

Sahni, Viraht. Quantal Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004.

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17

Petkov, I. Zh. Nuclear density functional theory. Oxford: Clarendon Press, 1991.

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18

Marques, Miguel A. L., Carsten A. Ullrich, Fernando Nogueira, Angel Rubio, Kieron Burke, and Eberhard K. U. Gross, eds. Time-Dependent Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/b11767107.

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19

Sahni, Viraht. Quantal Density Functional Theory II. Berlin, Heidelberg: Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-92229-2.

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20

Zhu, Chaoyuan. Time-Dependent Density Functional Theory. New York: Jenny Stanford Publishing, 2022. http://dx.doi.org/10.1201/9781003319214.

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21

Eschrig, H. The fundamentals of density functional theory. Stuttgart: Teubner, 1996.

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22

Laird, Brian B., Richard B. Ross, and Tom Ziegler, eds. Chemical Applications of Density-Functional Theory. Washington, DC: American Chemical Society, 1996. http://dx.doi.org/10.1021/bk-1996-0629.

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23

Fiolhais, Carlos, Fernando Nogueira, and Miguel A. L. Marques, eds. A Primer in Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2003. http://dx.doi.org/10.1007/3-540-37072-2.

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24

Eschrig, Helmut. The Fundamentals of Density Functional Theory. Wiesbaden: Vieweg+Teubner Verlag, 1996. http://dx.doi.org/10.1007/978-3-322-97620-8.

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25

Tsuneda, Takao. Density Functional Theory in Quantum Chemistry. Tokyo: Springer Japan, 2014. http://dx.doi.org/10.1007/978-4-431-54825-6.

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26

Eschrig, H. The Fundamentals of Density Functional Theory. Wiesbaden: Vieweg+Teubner Verlag, 1996.

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27

Eschrig, H. The fundamentals of density functional theory. 2nd ed. Leipzig: Edition am Gutenbergplatz, 2003.

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28

Eberhard, Engel, and SpringerLink (Online service), eds. Density Functional Theory: An Advanced Course. Berlin, Heidelberg: Springer-Verlag Berlin Heidelberg, 2011.

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29

Hall, Michelle Lynn. Density Functional Theory: Development and Applications. [New York, N.Y.?]: [publisher not identified], 2012.

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30

1960-, Laird Brian B., Ross Richard B. 1958-, Ziegler Tom 1945-, American Chemical Society. Division of Physical Chemistry., American Chemical Society. Division of Computers in Chemistry., and American Chemical Society Meeting, eds. Chemical applications of density-functional theory. Washington, DC: American Chemical Society, 1996.

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31

Jan, Steckel, ed. Density functional theory: A practical introduction. Hoboken, N.J: Wiley, 2009.

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32

Marques, Miguel A. L., Neepa T. Maitra, Fernando M. S. Nogueira, E. K. U. Gross, and Angel Rubio, eds. Fundamentals of Time-Dependent Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-23518-4.

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33

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

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34

T, Maitra Neepa, Nogueira Fernando M. S, Gross E. K. U, Rubio Angel, and SpringerLink (Online service), eds. Fundamentals of Time-Dependent Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012.

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35

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

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36

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

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37

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

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38

Eriksson, Olle, Anders Bergman, Lars Bergqvist, and 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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39

Michael. Schiff Base and Density Functional Theory DFT: Determining the Properties of Schiff Base Prior to Its Antimicrobial Activity Using DFT. Independently Published, 2022.

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40

Density Functional Theory. Elsevier, 1998. http://dx.doi.org/10.1016/s0065-3276(08)x6029-0.

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41

Glossman-Mitnik, Daniel, ed. Density Functional Theory. IntechOpen, 2019. http://dx.doi.org/10.5772/intechopen.76822.

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42

Dreizler, R. M. Density Functional Theory. Springer Berlin Heidelberg, 2013.

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43

Gross, Eberhard K. U., and Reiner M. Dreizler. Density Functional Theory. Springer, 2013.

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44

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

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45

Density Functional Theory. Wiley & Sons Canada, Limited, John, 2009.

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46

Launay, Jean-Pierre, and Michel Verdaguer. Basic concepts. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198814597.003.0001.

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The electronic structure of molecules is described, starting from qualitative Molecular Orbital (MO) theory. After the case of simple atoms and molecules, one treats molecular solids and develops the relation between Molecular Orbital theory and band theory. In both cases, one shows that the electronic structure can influence the geometrical structure, through Jahn–Teller effects or Peierls distortion. The effect of interelectronic repulsion, the central problem of Quantum Chemistry, is put in perspective by a synthetic presentation of different approaches: Hartree–Fock Self-Consistent Field with treatment of electron correlation, Valence Bond models, and finally Density Functional Theory methods (DFT). The last section is devoted to quantum tunnelling and its dynamical aspects.

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47

Sahni, Viraht. Quantal Density Functional Theory. Springer, 2018.

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48

Liu, Shubin, ed. Conceptual Density Functional Theory. Wiley, 2022. http://dx.doi.org/10.1002/9783527829941.

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49

Sahni, Viraht. Quantal Density Functional Theory. Springer, 2016.

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50

Quantal Density Functional Theory. Springer, 2004.

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