1-5

Introduction

9-11

Understand, Predict, and Design

13-26

Concepts for Modeling Electrons in Solids: A Perspective

27-57

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

59-76

First-Principles Molecular Dynamics

77-91

Electronic Structure Calculations with Localized Orbitals: The Siesta Method

93-119

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

121-135

Electronic Scale

137-148

An Introduction to Orbital-Free Density Functional Theory

149-194

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

195-214

Density-Functional Perturbation Theory

215-240

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

241-258

Hybrid Quantum Mechanics/ Molecular Mechanics Methods and their Application

259-274

Ab Initio Molecular Dynamics Simulations of Biologically Relevant Systems

275-305

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

307-347

Environment-Dependent Tight-Binding Potential Models

349-365

First-Principles Modeling of Phase Equilibria

367-394

Diffusion and Configurational Disorder in Multicomponent Solids

395-421

Data Mining in Materials Development

423-437

Finite Elements in Ab Initio Electronic-Structure Calulations

439-448

Ab Initio Study of Mechanical Deformation

451-458

Introduction: Atomistic Nature of Materials

459-478

Interatomic Potentials for Metals

479-497

Interatomic Potential Models for Ionic Materials

499-507

Modeling Covalent Bond with Interatomic Potentials

509-525

Interatomic Potentials: Molecules

527-545

Interatomic Potentials: Ferroelectrics

547-564

Energy Minimization Techniques in Materials Modeling

565-588

Basic Molecular Dynamics

589-611

Generating Equilibrium Ensembles Via Molecular Dynamics

613-628

Basic Monte Carlo Models: Equilibrium and Kinetics

629-648

Accelerated Molecular Dynamics Methods

649-661

Concurrent Multiscale Simulation at Finite Temperature: Coarse-Grained Molecular Dynamics

663-682

The Theory and Implementation of the Quasicontinuum Method

683-705

Perspective: Free Energies and Phase Equilibria

707-728

Free-Energy Calculation Using Nonequilibrium Simulations

729-743

Ensembles and Computer Simulation Calculation of Response Functions

745-761

Non-Equilibrium Molecular Dynamics

763-771

Thermal Transport Process by the Molecular Dynamics Method

773-792

Atomistic Calculation of Mechanical Behavior

793-811

The Peierls—Nabarro Model of Dislocations: A Venerable Theory and its Current Development

813-826

Modeling Dislocations Using a Periodic Cell

827-837

A Lattice Based Screw-Edge Dislocation Dynamics Simulation of Body Center Cubic Single Crystals

839-853

Atomistics of Fracture

855-873

Atomistic Simulations of Fracture in Semiconductors

875-928

Multimillion Atom Molecular-Dynamics Simulations of Nanostructured Materials and Processes on Parallel Computers

929-958

Modeling Lipid Membranes

959-986

Modeling Irradiation Damage Accumulation in Crystals

987-997

Cascade Modeling

999-1037

Radiation Effects in Fission and Fusion Reactors

1039-1049

Texture Evolution During Thin Film Deposition

1051-1068

Atomistic Visualization

1071-1075

Mesoscale/Macroscale Computational Methods

1077-1096

Perspective on Continuum Modeling of Mesoscale/ Macroscale Phenomena

1097-1114

Dislocation Dynamics

1115-1131

Discrete Dislocation Plasticity

1133-1149

Crystal Plasticity

1151-1169

Internal State Variable Theory

1171-1181

Ductile Fracture

1183-1192

Continuum Damage Mechanics

1193-1214

Microstructure-Sensitive Computational Fatigue Analysis

1217-1222

Overview of Chapter 4: Mathematical Methods

1223-1279

Elastic Stability Criteria and Structural Bifurcations in Crystals Under Load

1281-1312

Toward a Shear-Transformation-Zone Theory of Amorphous Plasticity

1313-1331

Statistical Physics of Rupture in Heterogeneous Media

1333-1357

Theory of Random Heterogeneous Materials

1359-1369

Modern Interface Methods for Semiconductor Process Simulation

1371-1388

Computing Microstructural Dynamics for Complex Fluids

1389-1401

Continuum Descriptions of Crystal Surface Evolution

1403-1416

Breakup and Coalescence of Free Surface Flows

1417-1451

Conformal Mapping Methods for Interfacial Dynamics

1453-1475

Equationfree Modeling For Complex Systems

1477-1490

Mathematical Strategies for the Coarse-Graining of Microscopic Models

1491-1506

Multiscale Modeling Of Crystalline Solids

1507-1528

Multiscale Computation of Fluid Flow in Heterogeneous Media

1529-1564

Certified Real-Time Solution of Parametrized Partial Differential Equations

1567-1571

Introduction: Rate Processes

1573-1583

A Modern Perspective on Transition State Theory

1585-1596

Transition Path Sampling

1597-1611

Simulating Reactions That Occur Once in a Blue Moon

1613-1626

Order Parameter Approach to Understanding and Quantifying the Physico-Chemical Behavior of Complex Systems

1627-1634

Determining Reaction Mechanisms

1635-1672

Stochastic Theory of Rate Processes

1673-1689

Approximate Quantum Mechanical Methods for Rate Computation in Complex Systems

1691-1712

Quantum Rate Theory: A Path Integral Centroid Perspective

1713-1733

Quantum Theory of Reactive Scattering and Adsorption at Surfaces

1735-1752

Stochastic Chemical Kinetics

1753-1767

Kinetic Monte Carlo Simulation of Non-Equilibrium Lattice-Gas Models: Basic and Refined Algorithms Applied to Surface Adsorption Processes

1769-1785

Simple Models for Nanocrystal Growth

1787-1796

Diffusion in Solids

1797-1822

Kinetic Theory and Simulation of Single-Channel Water Transport

1823-1836

Simplified Models of Protein Folding

1837-1848

Protein Folding: Detailed Models

1851-1854

Point Defects

1855-1876

Point Defects in Metals

1877-1888

Defects and Impurities in Semiconductors

1889-1899

Point Defects in Simple Ionic Solids

1901-1914

Fast Ion Conductors

1915-1924

Defects and Ion Migration in Complex Oxides

1925-1930

Introduction: Modeling Crystal Interfaces

1931-1951

Atomistic Methods for Structure-Property Correlations

1953-1983

Structure and Energy of Grain Boundaries

1985-2008

High-Temperature Structure and Properties of Grain Boundaries

2009-2023

Crystal Disordering in Melting and Amorphization

2025-2054

Elastic Behavior of Interfaces

2055-2079

Grain Boundaries in Nanocrystalline Materials

2083-2086

Introduction: Microstructure

2087-2103

Phase-Field Modeling

2105-2116

Phase-Field Modeling of Solidification

2117-2142

Coherent Precipitation — Phase Field Method

2143-2155

Ferroic Domain Structures using Ginzburg-Landau Methods

2157-2171

Phase-Field Modeling of Grain Growth

2173-2203

Recrystallization Simulation by Use of Cellular Automata

2205-2222

ModeLing Coarsening Dynamics Using Interface Tracking Methods

2223-2248

Kinetic Monte Carlo Method to Model Diffusion Controlled Phase Transformations in the Solid State

2249-2268

Diffusional Transformations: Microscopic Kinetic Approach

2269-2286

Modeling the Dynamics of Dislocation Ensembles

2287-2305

Dislocation Dynamics — Phase Field

2307-2323

Level Set Dislocation Dynamics Method

2325-2335

Coarse-Graining Methodologies for Dislocation Energetics and Dynamics

2337-2350

Level Set Methods for Simulation of Thin Film Growth

2351-2361

Stochastic Equations for Thin Film Morphology

2363-2377

Monte Carlo Methods for Simulating Thin Film Deposition

2379-2396

Microstructure Optimization

2397-2408

Microstructural Characterization Associated with Solid-Solid Transformations

2411-2414

Mesoscale Models of Fluid Dynamics

2415-2446

Finite Difference, Finite Element and Finite Volume Methods for Partial Differential Equations

2447-2474

Meshless Methods for Numerical Solution of Partial Differential Equations

2475-2486

Lattice Boltzmann Methods for Multiscale Fluid Problems

2487-2501

Discrete Simulation Automata: Mesoscopic Fluid Models Endowed with Thermal Fluctuations

2503-2512

Dissipative Particle Dynamics

2513-2522

The Direct Simulation Monte Carlo Method: Going Beyond Continuum Hydrodynamics

2523-2551

Hybrid Atomistic-Continuum Formulations for Multiscale Hydrodynamics

2555-2559

Polymers and Soft Matter

2561-2573

Atomistic Potentials for Polymers and Organic Materials

2575-2582

Rotational Isomeric State Methods

2583-2597

Monte Carlo Simulation of Chain Molecules

2599-2606

The Bond Fluctuation Model and Other Lattice Models

2607-2617

Stokesian Dynamics Simulations for Particle Laden Flows

2619-2630

Brownian Dynamics Simulations of Polymers and Soft Matter

2631-2643

Mechanics of Lipid Bilayer Membranes

2645-2656

Field-Theoretic Simulations

2659-2661

Progress in Unifying Condensed Matter Theory

2663-2666

The Future of Simulations in Materials Science

2667-2669

Materials by Design

2671-2674

Modeling at the Speed of Light

2675-2686

Modeling Soft Matter

2687-2693

Drowning in Data — A Viewpoint on Strategies for Doing Science with Simulations

2695-2700

Dangers of “Common Knowledge” in Materials Simulations

2701-2706

Quantum Simulations as a Tool for Predictive Nanoscience

2707-2711

A Perspective of Materials Modeling

2713-2718

An Application Oriented View on Materials Modeling

2719-2729

The Role of Theory and Modeling in the Development of Materials for Fusion Energy

2731-2736

Where are the Gaps?

2737-2747

Bridging the Gap Between Quantum Mechanics and Large-Scale Atomistic Simulation

2749-2756

Bridging the Gap Between Atomistics and Structural Engineering

2757-2761

Multiscale Modeling of Polymers

2763-2771

Hybrid Atomistic Modelling of Materials Processes

2773-2776

The Fluctuation Theorem and its Implications for Materials Processing and Modeling

2777-2785

The Limits of Strength

2787-2791

Simulations of Interfaces Between Coexisting Phases: What Do They Tell Us?

2793-2804

How Fast Can Cracks Move?

2805-2809

Lattice Gas Automaton Methods

2811-2818

Multi-Scale Modeling of Hypersonic Gas Flow

2819-2821

Commentary on Liquid Simulations and Industrial Applications

2823-2828

Computer Simulations of Supercooled Liquids and Glasses

2829-2835

Interplay between Materials Theory and High-Pressure Experiments

2837-2841

Perspectives on Experiments, Modeling and Simu1lations of Grain Growth

2843-2847

Atomistic Simulation of Ferroelectric Domain Walls

2849-2863

Measurements of Interfacial Curvatures and Characterization of Bicontinuous Morphologies

2865-2869

Plasticity at the Atomic Scale: Parametric, Atomistic, and Electronic Structure Methods

2871-2877

A Perspective on Dislocation Dynamics

2879-2882

Dislocation-Pressure Interactions

2883-2896

Dislocation Cores and Unconventional Properties of Plastic Behavior

2897-2901

3-D Mesoscale Plasticity and Its Connections to Other Scales

2903-2906

Simulating Fluid and Solid Particles and Continua with SPH and Spam

2907-2915

Modeling of Complex Polymers and Processes

2917-2922

Liquid and Glassy Water: Two Materials of Interdisciplinary Interest

2923-2928

Material Science of Carbon

2929-2934

Concurrent Lifetime-Design of Emerging High Temperature Materials and Components

2935-2942

Towards a Coherent Treatment of the Self-Consistency and the Environment-Dependency in a Semi-Empirical Hamiltonian for Materials Simulation