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Computational Materials Science From Ab Initio to Monte Carlo Methods

This book introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations that enable the physical and chemical properties to be revealed by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation...

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Bibliographic Details
Main Authors: Ohno, Kaoru, Esfarjani, Keivan (Author), Kawazoe, Yoshiyuki (Author)
Format: eBook
Language:English
Published: Berlin, Heidelberg Springer Berlin Heidelberg 1999, 1999
Edition:1st ed. 1999
Series:Springer Series in Solid-State Sciences
Subjects:
Materials Science
Condensed Matter Physics
Computer Simulation
Computer Modelling
Mathematical Physics
Materials / Analysis
Characterization And Analytical Technique
Theoretical, Mathematical And Computational Physics
Condensed Matter
Online Access:
Collection: Springer Book Archives -2004 - Collection details see MPG.ReNa
Table of Contents:
  • 1. Introduction
  • 1.1 Computer Simulation as a Tool for Materials Science
  • 1.2 Modeling of Natural Phenomena
  • 2. Ab Initio Methods
  • 2.1 Introduction
  • 2.2 Electronic States of Many-Particle Systems
  • 2.3 Perturbation and Linear Response
  • 2.4 Ab Initio Molecular Dynamics
  • 2.5 Applications
  • 2.6 Beyond the Born-Oppenheimer Approximation
  • 2.7 Electron Correlations Beyond the LDA
  • References
  • 3. Tight-Binding Methods
  • 3.1 Introduction
  • 3.2 Tight-Binding Formalism
  • 3.3 Methods to Solve the Schrödinger Equation for Large Systems
  • 3.4 Self-Consistent Tight-Binding Formalism
  • 3.5 Applications to Fullerenes, Silicon and Transition-Metal Clusters
  • References
  • 4. Empirical Methods and Coarse-Graining
  • 4.1 Introduction
  • 4.2 Reduction to Classical Potentials
  • 4.3 The Connolly-Williams Approximation
  • 4.4 Potential Renormalization
  • References
  • 5. Monte Carlo Methods
  • 5.1 Introduction
  • 5.2 Basis of the Monte Carlo Method
  • 5.3 Algorithms for Monte Carlo Simulation
  • 5.4 Applications
  • References
  • 6. Quantum Monte Carlo (QMC) Methods
  • 6.1 Introduction
  • A. Molecular Dynamics and Mechanical Properties
  • A.l Time Evolution of Atomic Positions
  • A.2 Acceleration of Force Calculations
  • A.2.1 Particle-Mesh Method
  • A.2.2 The Greengard-Rockhlin Method
  • References
  • B. Vibrational Properties
  • References
  • C. Calculation of the Ewald Sum
  • References
  • D. Optimization Methods Used in Materials Science
  • D.l Conjugate-Gradient Minimization
  • D.2 Broyden’s Method
  • D.3 SA and GA as Global Optimization Methods
  • D.3.1 Simulated Annealing (SA)
  • D.3.2 Genetic Algorithm (GA)
  • References

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