Density Functional Theory

Author: David Sholl
Publisher: John Wiley & Sons
ISBN: 1118211049
Size: 23.90 MB
Format: PDF, ePub, Mobi
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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, ...

Time Dependent Density Functional Theory

Author: Carsten Ullrich
Publisher: Oxford University Press
ISBN: 0199563020
Size: 34.50 MB
Format: PDF, Docs
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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.

A Primer In Density Functional Theory

Author: Carlos Fiolhais
Publisher: Springer Science & Business Media
ISBN: 3540030832
Size: 14.57 MB
Format: PDF, Kindle
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Density. Functional. Theories. and. Self-energy. Approaches. Rex W. Godby∗
and Pablo Garc ́ıa-González† ∗ Department of ... Introduction. One of the
fundamental problems in condensed-matter physics and quantum chemistry is
the theoretical study of electronic properties. ... These few examples reflect the
fact that practical applications of quantum theory are actually based on more
elaborated and ...

Density Functional Theory

Author: Eberhard Engel
Publisher: Springer Science & Business Media
ISBN: 9783642140907
Size: 14.31 MB
Format: PDF
View: 2935
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119, 1153 (1960) A.L. Fetter, J.D. Walecka, Quantum Theory of Many-Particle
Systems (McGraw-Hill, New York, NY, ... 3,407 (2007) D.S. Sholl, J.A. Steckel,
Density Functional Theory: A Practical Introduction (Wiley, New York, NY, 2009)
120.

Reviews In Computational Chemistry

Author: Abby L. Parrill
Publisher: John Wiley & Sons
ISBN: 1119157560
Size: 64.33 MB
Format: PDF, Mobi
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R. G. Parr and W. yang, Density Functional Theory of Atoms and Molecules,
Oxford university Press, New york, 1989. 4. ... D. sholl and J. steckel, Density
Functional Theory: A Practical Introduction, Wiley‐Interscience, hoboken, NJ,
2009.

Modern Density Functional Theory A Tool For Chemistry

Author: P. Politzer
Publisher: Elsevier
ISBN: 9780080536705
Size: 33.23 MB
Format: PDF, Docs
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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.

Materials Modelling Using Density Functional Theory

Author: Feliciano Giustino
Publisher: Oxford University Press (UK)
ISBN: 0199662444
Size: 75.36 MB
Format: PDF, Docs
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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: 61.16 MB
Format: PDF, Docs
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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.

Interatomic Bonding In Solids

Author: Valim Levitin
Publisher: John Wiley & Sons
ISBN: 3527671579
Size: 58.35 MB
Format: PDF, Docs
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26 Sholl, D.S.and Steckel, J.A.(2009)Density Functional Theory. A Practical
Introduction. John Wiley&Sons, Inc., Hoboken. 27 Jahnatek, M., Krajci, M. and,
Hafner, J. (2007) Interatomic bonds and the tensile anisotropy of trialuminides in
the ...

Problems In Structural Inorganic Chemistry

Author: Wai-Kee Li
Publisher: OUP Oxford
ISBN: 0191633054
Size: 11.25 MB
Format: PDF, Kindle
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L. Pauling, The Nature of the Chemical Bond and the Structure of Molecules and
Crystals: An Introduction to Modern Structural ... D. S. Sholl and J. A. Steckel,
Density Functional Theory: A Practical Introduction, Wiley, Hoboken, NJ, 2009.