Density Functional Theory

Author: David Sholl
Publisher: John Wiley & Sons
ISBN: 1118211049
Size: 22.28 MB
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Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, ...

Modern Density Functional Theory A Tool For Chemistry

Author: P. Politzer
Publisher: Elsevier
ISBN: 9780080536705
Size: 73.64 MB
Format: PDF
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This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed.

A Primer In Density Functional Theory

Author: Carlos Fiolhais
Publisher: Springer Science & Business Media
ISBN: 3540030832
Size: 48.67 MB
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These few examples reflect the fact that practical applications of quantum theory
are actually based on more elaborated and specialised techniques than simply
trying to solve directly the Schrödinger equation. As we may see in other chapters
of this book, the ground-state energy can be obtained – in principle exactly –
using density functional theory (DFT) [1,2]. Regarding excited C. Fiolhais, F.
Nogueira, M. Marques (Eds.): LNP 620, pp. 185–217, 2003. c Springer-Verlag
Berlin ...

Time Dependent Density Functional Theory

Author: Carsten Ullrich
Publisher: Oxford University Press
ISBN: 0199563020
Size: 75.20 MB
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It's widely used in (bio)chemistry and physics to calculate molecular excitation energies and optical properties of materials. This is the first graduate-level text on the formal framework and applications of TDDFT.

Density Functional Theory

Author: Eberhard Engel
Publisher: Springer Science & Business Media
ISBN: 9783642140907
Size: 15.74 MB
Format: PDF
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51, 1888 (1983) M. Städele, J.A. Majewski, P. Vogl, A. G ̈orling, Phys. Rev. Lett.
79, 2089 (1997) L.D. Landau, E.M. Lifschitz, Course of Theoretical Physics, Vol.IX
(Pergamon, New York, NY, 1980) W. Koch, M.C. Holthausen, A Chemist's Guide
to Density Functional Theory (Wiley-VCH, Weinheim, 2001) K.E. Riley, B.T.O.
Holt, K.M. Merz, J. Chem. Theory Comput. 3,407 (2007) D.S. Sholl, J.A. Steckel,
Density Functional Theory: A Practical Introduction (Wiley, New York, NY, 2009)
120.

Materials Modelling Using Density Functional Theory

Author: Feliciano Giustino
Publisher: Oxford University Press (UK)
ISBN: 0199662444
Size: 46.18 MB
Format: PDF, Kindle
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This book is an introduction to the modern quantum theory of materials, and primarily addresses seniorundergraduate and first-year graduate students in the physical and chemical sciences, and in materials science and engineering.

Chemical Reactivity Theory

Author: Pratim Kumar Chattaraj
Publisher: CRC Press
ISBN: 9781420065442
Size: 69.49 MB
Format: PDF, ePub
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It also discusses the role of reactivity concepts in industrial and other practical applications. Whether you are searching for new products or new research projects, this is the ultimate guide for understanding chemical reactivity.

Time Dependent Density Functional Theory

Author: Miguel Marques
Publisher: Springer Science & Business Media
ISBN: 3540354220
Size: 43.19 MB
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Introduction. One of the most important conceptual achievements of DFT is the
possibility to formulate the many-body problem in a form of a closed theory that
contains only a restricted set of basic variables, such as the density in the static
DFT, or the ... Practical applications of any DFT rely on the Kohn-Sham (KS)
construction [Kohn 1965, Dreizler 1990], which maps the calculation of basic
observables in the interacting system to the solution of an auxiliary noninteracting
KS problem.

Interatomic Bonding In Solids

Author: Valim Levitin
Publisher: John Wiley & Sons
ISBN: 3527671579
Size: 67.36 MB
Format: PDF, Mobi
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Matter, 8,8983 8994. 24 Mehl,M.J., Osburn, J.E., Papaconstantopoulas, D.A.and
Klein, B.M. (1990) Structural properties of ordered highmeltingtemperature
intermetallic alloysfrom firstprinciples totalenergy calculations. Phys.Rev. B, 41,
10311–10323. 25 Korhonen, T., Puska, M.J.and Nieminen, R.M.(1995)
Vacancyformation energies forfccand bcc transition metals. Phys. Rev. B, 51,
9526–9532. 26 Sholl, D.S.and Steckel, J.A.(2009)Density Functional Theory. A
Practical Introduction.