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A Chemist's guide to density functional theory, 2nd edition / par Koch, Wolfram. Publication : [S.l.] : Wiley-VCH, 2001 . 528 p. ; , "Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!" Paul von Ragué Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practitioners who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem. 24 cm. Date : 2001 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (2),

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Interatomic forces in condensed matter / par Finnis,, Mike. Publication : Oxford ; | New York : Oxford University Press, 2003 . xv, 286 p. : 25 cm. Date : 2003 Disponibilité : Exemplaires disponibles: La bibliothèque des sciences de l'ingénieur (1),

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Planewaves, pseudopotentials, and the lapw method / par Singh,, David J. Publication : [S.l.] : Springer, 2005 . 134 p. ; , With its extreme accuracy and reasonable computational efficiency, the linearized augmented plane wave (LAPW) method has emerged as the standard by which density functional calculations for transition metal and rare-earth containing materials are judged. The second edition of Planewaves, Pseudopotentials and the LAPW Method presents an updated,  thorough and self-contained exposition of the first principles methods for calculating properties of solids, in particular the "LAPW" method and will make connections between this method and planewave pseudopotential approaches. Theory is discussed, but the emphasis is on how practical implementation proceeds. In addition, the author suggests future directions for adapting the LAPW method to simulations of complex materials requiring large unit cells. He does this by elucidating the connections between the LAPW method and planewave pseudopotential approaches and by showing how Car-Parrinello type algorithms can be adapted to the LAPW method. The new edition contains  new sections on developments over the last 10 years, including for example the LDA+U method, non-collinear magnetism and the APW+LO method. 24 cm. Date : 2005 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

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Quantal density functional theory ii : approximation methods and applications / par Sahni,, Viraht. Publication : [S.l.] Springer 2009 . 426 p. , This book is on approximation methods and applications of Quantal Density Functional Theory (QDFT), a new local effective-potential-energy theory of electronic structure. What distinguishes the theory from traditional density functional theory is that the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and the correlation contribution to the kinetic energy – the Correlation-Kinetic effects – are separately and explicitly defined. As such it is possible to study each property of interest as a function of the different electron correlations. Approximations methods based on the incorporation of different electron correlations, as well as a many-body perturbation theory within the context of QDFT, are developed. The applications are to the few-electron inhomogeneous electron gas systems in atoms and molecules, as well as to the many-electron inhomogeneity at metallic surfaces. 25 cm. Date : 2009 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

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Quantal density functional theory par Sahni, Viraht. Publication : Berlin | New York Springer 2004 . xiii, 256 pages 24 cm. Date : 2004 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

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The Augmented spherical wave method a comprehensive treatment par Eyert,, Volker. Publication : New York Springer 2007 . 330 p. , The Augmented Spherical Wave (ASW) method is one of the powerful approaches to handle the requirement of finite basis sets in DFT calculations. It is particularly suited for the calculation of elastic properties and phonon spectra of solid-state materials. This book addresses all those who want to learn about methods for electronic structure calculations and the ASW method in particular. 24 cm. Date : 2007 Disponibilité : Exemplaires disponibles: La bibliothèque des Sciences Exactes et Naturelles (1),

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Surface area and porosity determinations by physisorption : measurements and theory / par Condon, James B. Publication : . 1 online resource (xxii, 274 pages) : Disponibilité :  http://www.sciencedirect.com/science/book/9780444519641,

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