Density Functional Theory

Author: David Sholl
Publisher: John Wiley & Sons
ISBN: 1118211049
Size: 14.90 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, ...

A Primer In Density Functional Theory

Author: Carlos Fiolhais
Publisher: Springer Science & Business Media
ISBN: 3540030832
Size: 74.46 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: 46.62 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: 79.83 MB
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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.

Reviews In Computational Chemistry

Author: Abby L. Parrill
Publisher: John Wiley & Sons
ISBN: 1119157560
Size: 67.50 MB
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Fiolhais, F. Nogueira, and M. A. Marques, A Primer in Density Functional Theory,
springer, Berlin, 2003. 9. D. sholl and J. steckel, Density Functional Theory: A
Practical Introduction, Wiley‐Interscience, hoboken, NJ, 2009. R. Martin,
Electronic Structure: Basic Theory and Practical Methods, cambridge university
Press, cambridge, 2004. In the context of this chapter, we will refer to DFT
methods that do not explicitly incorporate corrections for dispersion forces as “
conventional” ...

First Principles Approaches To Spectroscopic Properties Of Complex Materials

Author: Cristiana Di Valentin
Publisher: Springer
ISBN: 3642550681
Size: 35.11 MB
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Wiley, Heidelberg Fiolhais C, Nogueira F, Marques MAL (eds) (2003) A primer in
density functional theory, vol 620, Lectures in Physics. Springer, Berlin Capelle K
(2006) A bird's-eye view of density-functional theory. Braz J Phys 36:1318 Sholl
DS, Steckel JA (2009) Density functional theory: a practical introduction. Wiley,
Hoboken Engel E, Dreizler R (2011) Density functional theory: an advanced
course. Springer, Berlin Burke K, Wagner LO (2013) DFT in a nutshell. Int J Quant
Chem ...

Reaction Pathways And Mechanisms In Thermocatalytic Biomass Conversion Ii

Author: Marcel Schlaf
Publisher: Springer
ISBN: 981287769X
Size: 15.88 MB
Format: PDF
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Lewars EG (2011) Computational chemistry: introduction to the theory and
applications of molecular and quantum mechanics, 2nd edn. Springer, The
Netherlands 2. Frank J (2006) Introduction to computational chemistry, 2nd edn.
Wiley, Chichester 3. Cramer CJ (2004) Essentials of computational chemistry:
theories ... guide to density functional theory, 2nd edn. Wiley, Weinheim 15. Sholl
D, Steckel JA (2009) Density functional theory: a practical introduction. Wiley,
New Jersey 16.

The Molecule Metal Interface

Author: Norbert Koch
Publisher: John Wiley & Sons
ISBN: 3527653198
Size: 53.73 MB
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22 Parr, RG. and Yang, W. (1989) Density Functional Theory of Atoms and
Molecules, Oxford University Press, Oxford. 23 Dreizler, M. and Gross, E.K.U. (
1990) Density Functional Theory: An Approach to the Quantum Many-Body
Problem, Springer, Berlin. 24 Koch, W. and Holthausen, MC. (2001) A Chemist's
Guide to Density Functional Theory, Wiley-VCH GmbH & Co. KGaA, Weinheim.
25 Sholl, D. and Steckel, J.A. (2009) Density Functional Theory: A Practical
Introduction, ...

Materials Modelling Using Density Functional Theory

Author: Feliciano Giustino
Publisher: Oxford University Press
ISBN: 0199662436
Size: 52.23 MB
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This book can be used either as a complement to the quantum theory of materials, or as a primer in modern techniques of computational materials modelling using density functional theory.

Practical Aspects Of Computational Chemistry I

Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
ISBN: 9400709188
Size: 74.46 MB
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Wiley, Weinheim 14. Sholl D, Steckel JA (2009) Density functional theory: a
practical introduction. Wiley, Hoboken 15. Casida ME (2009) J Mol Struct
Theochem 914:3 16. Blaisot JP, Ripka G (1986) Quantum theory of finite systems.
Massachusetts Institute of Technology, Massachusetts 17. Luzanov AV, Zhikol
OA (2010) Int J Quant Chem 110:902 18. Edgar AP (1902) Tales, vol 4, The
complete works of Edgar Allan Poe. Knickerbocker, New York, p 175 19. Bader
RFW (1990) Atoms in ...