Handbook of Materials Modeling

1. Front Matter

   Pages i-xxxix

   PDF

2. Introduction

   1. Introduction

      • Sidney Yip

      Pages 1-5

3. Electronic Scale

   1. Front Matter

      Pages 7-7

      PDF

   2. Understand, Predict, and Design

      • Nicola Marzari

      Pages 9-11

   3. Concepts for Modeling Electrons in Solids: A Perspective

      • Marvin L. Cohen

      Pages 13-26

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

      • Rodney J. Bartlett, Carlos E. De Taylor, Anatoli Korkin

      Pages 27-57

   5. First-Principles Molecular Dynamics

      • Roberto Car, Filippo de Angelis, Paolo Giannozzi, Nicola Marzari

      Pages 59-76

   6. Electronic Structure Calculations with Localized Orbitals: The Siesta Method

      • Emilio Artacho, Julian D. Gale, Alberto García, Javier Junquera, Richard M. Martin, Pablo Ordejón et al.

      Pages 77-91

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

      • Peter E. Blöchl, Johannes Kästner, Clemens J. Först

      Pages 93-119

   8. Electronic Scale

      • James R. Chelikowsky

      Pages 121-135

   9. An Introduction to Orbital-Free Density Functional Theory

      • Vincent L. Lignères, Emily A. Carter

      Pages 137-148

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

       • Karsten Reuter, Catherine Stampf, Matthias Scheffler

       Pages 149-194

   11. Density-Functional Perturbation Theory

       • Paolo Giannozzi, Stefano Baroni

       Pages 195-214

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

       • Steven G. Louie, Angel Rubio

       Pages 215-240

   13. Hybrid Quantum Mechanics/ Molecular Mechanics Methods and their Application

       • Marek Sierka, Joachim Sauer

       Pages 241-258

   14. Ab Initio Molecular Dynamics Simulations of Biologically Relevant Systems

       • Alessandra Magistrate, Paolo Carloni

       Pages 259-274

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

       • Michael J. Mehl, D. A. Papaconstantopoulos

       Pages 275-305

   16. Environment-Dependent Tight-Binding Potential Models

       • C. Z. Wang, K. M. Ho

       Pages 307-347

   17. First-Principles Modeling of Phase Equilibria

       • Axel van de Walle, Mark Asta

       Pages 349-365

   18. Diffusion and Configurational Disorder in Multicomponent Solids

       • A. Van der Ven, G. Ceder

       Pages 367-394

This Handbook contains a set of articles introducing the modeling and simulation of materials from the standpoint of basic methods and studies. The intent is to provide a compendium that is foundational to an emerging ?eld of computational research, a new discipline that may now be called Compu- tional Materials. This area has become suf?ciently diverse that any attempt to cover all the pertinent topics would be futile. Even with a limited scope, the present undertaking has required the dedicated efforts of 13 Subject Editors to set the scope of nine chapters, solicit authors, and collect the manuscripts. The contributors were asked to target students and non-specialists as the primary audience, to provide an accessible entry into the ?eld, and to offer references for further reading. With no precedents to follow, the editors and authors were only guided by a common goal –to produce a volume that would set a standard toward de?ning the broad community and stimulating its growth. The idea of a reference work on materials modeling surfaced in conver- tions with Peter Bin?eld, then the Reference Works Editor at Kluwer Academic Publishers, in the spring of 1999. The rationale at the time already seemed quite clear – the ?eld of computational materials research was t- ing off, powerful computer capabilities were becoming increasingly available, and many sectors of the scienti?c community were getting involved in the enterprise.

• KLTcatalog
• Potential
• computational materials
• materials modeling and simulation
• modelling and simulation
• multiscale materials modeling
• nanostructure
• quantum mechanics

[T]he handbook largely fulfills its aim to be the defining reference volume in the area, and certainly no serious library should be without it. However, many mainstream materials scientists, modeling specialists, and nonspecialists alike, may also find themselves benefitting from a sustained study of a personal copy, as the application of materials modeling continues to transform their subject areas.

      --James Elliott, University of Cambridge, in Materials Today

• Massachusetts Institute of Technology, USA

  Sidney Yip

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