Handbook of materials modeling, 2 Volume-set

The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community.

1. Electronic Scale 1.1 Introduction (Nicola Marzari, Efthimios Kaxiras, Bernhardt L. Trout) 1.2 Concepts for Modeling Electrons in Solids: A Perspective (Marvin L. Cohen) 1.3 Achieving Predictive Simulations with Quantum Mechanical Forces: Problems, Prospects, and the Transfer Hamiltonian (Rodney J. Bartlett, Decarlos E. Taylor and Anatoli Korkin) 1.4 First-Principles Molecular Dynamics (Roberto Car, Filippo de Angelis, Paolo Giannozzi, Nicola Marzari) 1.5 Electronic Structure Calculations with Localized Orbitals. The Siesta Method (Emilio Artacho, Julian D. Gale, Alberto Garcia, Javier Junquera, Richard M. Martin, Pablo Ordejón, Daniel Sánchez Portal, José M. Soler) 1.6 Electronic Structure Methods: Augmented Waves, Pseudopotentials (Peter E. Blöchl, Johannes Kästner, Clemens J. Först) 1.7 Real-Space Methods for ab initio Calculations (James R. Chelikowsky) 1.8 An Introduction to Orbital-Free Density Functional Theory (Vincent Lignères and Emily A. Carter) 1.9 Ab initio Thermodynamics and Statistical Mechanics of Surface Properties and Functions (Karsten Reuter, Catherine Stampfl, and Matthias Scheffler) 1.10 Density-Functional Linear Response Theory (Paolo Giannozzi, Stefano Baroni) 1.11 Quasiparticle and Optical Properties of Solids and Nanostructures: the GW/BSE approach (Steven G. Louie and Angelo Rubio) 1.12 Hybrid Quantum Mechanics/Molecular Mechanics Methods and Their Applications (Marek Sierka and Joachim Sauer) 1.13 Ab initio Molecular Dynamics Simulations of Biologically Relevant Systems (Alessandra Magistrato and Paolo Carloni) 1.14 Tight-Binding Total Energy Methods for Magnetic Materials and Multi-Element Systems (Michael J. Mehl and D.A. Papaconstantopoulos) 1.15 Environment-Dependent Tight-Binding Potential Models (C Z Wang and K.M. Ho) 1.16 First Principles Modeling of Phase Equilibria (Axel van de Walle and Mark Asta) 1.17 Diffusion and Configurational Disorder in Multicomponent Solids (Anton Van der Ven and Gerbrand Ceder) 1.18 Data Mining in Materials Development (Dane Morgan and Gerbrand Ceder) 1.19 Finite Elements in ab initio Electronic Structure Calculations (J.E. Pask and P.A. Stearne) 1.20 Ab initio Study of Mechanical Deformation (Shigenobu Ogata) 2. Atomistic Scale 2.1 Introduction: The Atomistic Nature of Materials (Efthimios Kaxiras and Sidney Yip) 2.2 Interatomic Potentials: Metals (Yuri Mishin) 2.3 Interatomic Potentials: Ionics (Julian Gale) 2.4 Interatomic Potentials: Covalent Bonds (Joao Justo) 2.5 Interatomic Potentials: Molecules (Alexander D. MacKerell, Jr.) 2.6 Interatomic Potentials: Ferroelectrics (Marcelo Sepliarsky, Marcelo G. Stachiotti, and Simon R. Phillpot) 2.7 Perspective: Energy Minimisation Techniques in Materials Modelling (C.R.A. Catlow) 2.8 Basic Molecular Dynamics (Ju Li) 2.9 Generating Equilibrium Ensembles via Molecular Dynamics (Mark E. Tuckerman) 2.10 Basic Monte Carlo: Equilibrium and Kinetics (George Gilmer and Sidney Yip) 2.11 Accelerated Molecular Dynamics Methods (Blas P. Uberuaga, Francesco Montalenti, Timothy C. Germann, Arthur F. Voter) 2.12 Concurrent Multiscale Simulation at Finite Temperature: Coarse-grain Molecular Dynamics (Robert E. Rudd) 2.13 The Theory and Implementation of the Quasicontinuum Method (Ellad B. Tadmor and Ronald E. Miller) 2.14 Perspective: Free Energies and Phase Equilibria (David A. Kofke and Daan Frenkel) 2.15 Free Energy Calculation using Nonequilibrium Simulations (Maurice de Koning and William P. Reinhardt) 2.16 Ensembles and Computer Simulation Calculation of Response Functions (John R. Ray) 2.17 Nonequilibrium Molecular Dynamics (Giovanni Ciccotti, Raymond Kapral, and Alessandro Sergei) 2.18 Thermal Transport Processes by Molecular Dynamics (Hideo Kaburaki) 2.19 Atomistic Calculation of Mechanical Behavior (Ju Li) 2.20 The Peierls-Nabarro Model of Dislocations: A Venerable Theory and Its Current Development (Gang Lu) 2.21 Modeling Dislocations using a Periodic Cell (Wei Cai) 2.22 A Lattice Based Screw-Edge Dislocation Dynamics Simulation of Body Center Single Crystals (Meijie Tang) 2.23 Atomistics of Fracture (Diana Farkas and Robin L.B. Selinger) 2.24 Atomistic Simulations of Fracture in Seminconductors (Noam Berstein) 2.25 Multimillion Atom Molecular Dynamics Simulations of Nanostructured Materials and Processes on Parallel Computers (Priya Vashishta, Rajiv Kallia and Aiichiro Nakano) 2.26 Modeling Lipid Membranes (Christope Chipot, Michael L. Klein, and Mounir Tarek) 2.27 Perspective: Modelling Irradiation Damage Accumulation in Crystals (Chung H. Woo) 2.28 Cascades Modelling (Jean-Paul Crocombette) 2.29 Radiation Effects in Fission and Fusion Reactors (G. Robert Odette and Brian D. Wirth) 2.30 Texture Evolution during Thin Film Deposition (Hanchen Huang) 2.31 Atomistic Visualization (Ju Li) 3. Mesoscale/Continuum Computational Methods 3.1 Introduction (M.F. Horstemeyer) 3.2 Perspective: Continuum Modeling of Mesoscale/Macroscale Phenomena (D.J. Bammann) 3.3 Dislocation Dynamics (H. M. Zbib and T. A. Khraishi) 3.4 Discrete Dislocation Plasticity (E. Van der Giessen and A. Needleman) 3.5 Crystal Plasticity (M.F. Horstemeyer, G.R. Potirniche, and E.B. Marin) 3.6 Internal State Variable Theory (D.L. McDowell) 3.7 Ductile Fracture (M. Zikry) 3.8 Continuum Damage Mechanics (G. Z. Voyiadjis) 3.9 Microstructure-Sensitive Computational Fatigue (D.L. McDowell) 4. Mathematical Methods Introduction (Martin Z. Bazant and Dimitrios Maroudas) Elastic Stability Criteria and Bifurcations in Crystals Under Load (F. Milstein) Toward a Shear-Transformation-Zone Theory of Amorphous Plasticity (Michael L. Falk, James S. Langer, and Leonid Pechenik) Statistical Physics of Rupture in Heterogeneous Media (Didier Sornette) Perspective: Theory of Random Heterogeneous Materials (Salvatore Torquato) Modern Interface Methods for Semiconductor Process Simulation (J. Sethian) Perspective: Computing Microstructural Dynamics for Complex Fluids (M. Shelley, A.-K. Tornberg) Mathematical Models of Surface Evolution by Surface Diffusion (H.A. Stone, D. Margetis) Breakup and Coalescence of Free-Surface flows (J. Eggers) Perspective: Conformal Mapping Methods for Interfacial Dynamics (Martin Z. Bazant and Darren Crowdy) No Equations: The Computer-Aided Analysis of Complex Multiscale Systems (Ioannis G. Kevrekidis, C. William Gear, and Gerhard Hummer) Mathematical Strategies for the Coarse-Graining of Microscopic Models

The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community.