Density Functional Theory

Author: David Sholl
Publisher: John Wiley & Sons
ISBN: 1118211049
Size: 57.30 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, ...

Time Dependent Density Functional Theory

Author: Carsten Ullrich
Publisher: Oxford University Press
ISBN: 0199563020
Size: 32.34 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.

A Primer In Density Functional Theory

Author: Carlos Fiolhais
Publisher: Springer Science & Business Media
ISBN: 3540030832
Size: 60.79 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 ...

Density Functional Theory

Author: Eberhard Engel
Publisher: Springer Science & Business Media
ISBN: 9783642140907
Size: 46.23 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)

Reviews In Computational Chemistry

Author: Abby L. Parrill
Publisher: John Wiley & Sons
ISBN: 1119157560
Size: 19.75 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” ...

Modern Density Functional Theory A Tool For Chemistry

Author: P. Politzer
Publisher: Elsevier
ISBN: 9780080536705
Size: 47.54 MB
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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.

First Principles Approaches To Spectroscopic Properties Of Complex Materials

Author: Cristiana Di Valentin
Publisher: Springer
ISBN: 3642550681
Size: 63.17 MB
Format: PDF, ePub, Mobi
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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: 12.28 MB
Format: PDF, ePub, Docs
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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.

Theoretical Modeling Of Inorganic Nanostructures

Author: R.A. Evarestov
Publisher: Springer
ISBN: 3662445816
Size: 44.30 MB
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Density Functional Theory: Recent Progress and New Directions (Plenum, New
York, 1998) V.E. Van Doren, K. Van Alsenoy, P. Geerlings (eds.), Density
Functional Theory and Its Applications to Materials (American Institute of Physics,
Melville, 2001) W.Koch,M.C.Holthausen,A Chemist's Guide to Density Functional
Theory, 2ndedn. (Wiley, New York, 2002) D.S. Sholl, J.A. Steckel, Density
Functional Theory. A Practical Introduction (Wiley, Hoboken, 2009) M. Springborg
, Methods of ...

Modelling And Simulation In The Science Of Micro And Meso Porous Materials

Author: C.Richard A. Catlow
Publisher: Elsevier
ISBN: 0128050586
Size: 45.81 MB
Format: PDF, ePub
View: 7299
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S.F. Sousa, P.A. Fernandes, M.J. Ramos, General performance of density
functionals, J. Phys. Chem. A 111 (2007) 10439À10452. D. Sholl, J.A. Steckel,
Density Functional Theory: A Practical Introduction, Wiley, New Jersey, 2009. Y.
Zhao, D.G. Truhlar, Benchmark databases for nonbonded interactions and their
use to test density functional theory, J. Chem. Theory Comput. 1 (2005) 415À432.
L.A. Burns, A ́.V.- Mayagoitia, B.G. Sumpter, C.D. Sherrill, Density-functional
approaches to ...