2005

Handbook of Materials Modeling

Methods

Editors:

ISBN: 978-1-4020-3287-5 (Print) 978-1-4020-3286-8 (Online)

Table of contents (181 chapters)

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  1. Front Matter

    Pages i-xxxix

  2. Introduction

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      Pages 1-5

      Introduction

  3. Electronic Scale

    1. Front Matter

      Pages 7-7

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      Book Chapter

      Pages 9-11

      Understand, Predict, and Design

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      Book Chapter

      Pages 13-26

      Concepts for Modeling Electrons in Solids: A Perspective

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      Pages 27-57

      Achieving Predictive Simulations with Quantum Mechanical Forces Via the Transfer Hamiltonian: Problems and Prospects

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      Pages 59-76

      First-Principles Molecular Dynamics

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      Pages 77-91

      Electronic Structure Calculations with Localized Orbitals: The Siesta Method

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      Pages 93-119

      Electronic Structure Methods: Augmented Waves, Pseudopotentials and The Projector Augmented Wave Method

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      Pages 121-135

      Electronic Scale

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      Book Chapter

      Pages 137-148

      An Introduction to Orbital-Free Density Functional Theory

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      Pages 149-194

      AB Initio Atomistic Thermodynamics and Statistical Mechanics of Surface Properties and Functions

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      Pages 195-214

      Density-Functional Perturbation Theory

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      Pages 215-240

      Quasiparticle and Optical Properties of Solids and Nanostructures: The GW-BSE Approach

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      Pages 241-258

      Hybrid Quantum Mechanics/ Molecular Mechanics Methods and their Application

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      Book Chapter

      Pages 259-274

      Ab Initio Molecular Dynamics Simulations of Biologically Relevant Systems

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      Book Chapter

      Pages 275-305

      Tight-Binding Total Energy Methods for Magnetic Materials and Multi-Element Systems

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      Book Chapter

      Pages 307-347

      Environment-Dependent Tight-Binding Potential Models

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      Book Chapter

      Pages 349-365

      First-Principles Modeling of Phase Equilibria

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      Book Chapter

      Pages 367-394

      Diffusion and Configurational Disorder in Multicomponent Solids

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      Book Chapter

      Pages 395-421

      Data Mining in Materials Development

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      Book Chapter

      Pages 423-437

      Finite Elements in Ab Initio Electronic-Structure Calulations

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