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Computational materials science : from ab initio to Monte Carlo methods

Author: 川添, 良幸. ; K Ohno; K Esfarjani; Y Kawazoe
Publisher: Berlin ; New York : Springer, ©1999.
Series: Springer series in solid-state sciences, 129.
Edition/Format:   Print book : EnglishView all editions and formats
Summary:

Powerful computers now enable scientists to model the physical and chemical properties and behavior of complex materials using first principles. This book introduces dramatically new computational  Read more...

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Material Type: Internet resource
Document Type: Book, Internet Resource
All Authors / Contributors: 川添, 良幸. ; K Ohno; K Esfarjani; Y Kawazoe
ISBN: 3540639616 9783540639619
OCLC Number: 41452729
Description: x, 325 pages : illustrations ; 25 cm.
Contents: 1. Introduction --
2. Ab Initio Methods. Electronic States of Many-Particle Systems. Perturbation and Linear Response. Ab Initio Molecular Dynamics. Applications. Beyond the Born --
Oppenheimer Approximation. Electron Correlations Beyond the LDA --
3. Tight-Binding Methods. Tight-Binding Formalism. Methods to Solve the Schrodinger Equation for Large Systems. Self-Consistent Tight-Binding Formalism. Applications to Fullerenes, Silicon and Transition-Metal Clusters. Conclusions --
4. Empirical Methods and Coarse-Graining. Reduction to Classical Potentials. The Connolly-Williams Approximation. Potential Renormalization --
5. Monte Carlo Methods. Basis of the Monte Carlo Method. Algorithms for Monte Carlo Simulation. Applications.
Series Title: Springer series in solid-state sciences, 129.
Responsibility: K. Ohno, K. Esfarjani, Y. Kawazoe.
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