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Handbook of Materials Modeling

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Cover of 'Handbook of Materials Modeling'

Table of Contents

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    Book Overview
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    Chapter 1 Non-equilibrium Dynamical Mean-Field Theory
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    Chapter 2 Many-Body Calculations of Plasmon and Phonon Satellites in Angle-Resolved Photoelectron Spectra Using the Cumulant Expansion Approach
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    Chapter 3 Diagrammatic Monte Carlo and GW Approximation for Jellium and Hydrogen Chain
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    Chapter 4 Optimal Control Theory for Electronic Structure Methods
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    Chapter 5 Pump-Probe Photoelectron Spectra
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    Chapter 6 Van der Waals Interactions in Material Modelling
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    Chapter 7 Charge Transfer in Molecular Materials
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    Chapter 8 Non-equilibrium Green’s Functions for Coupled Fermion-Boson Systems
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    Chapter 9 Coupled Cluster and Quantum Chemistry Schemes for Solids
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    Chapter 10 Correlations and Effective Interactions from First Principles Using Quantum Monte Carlo
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    Chapter 11 Recent Developments in Density Functional Approximations
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    Chapter 12 Electrical Polarization and Orbital Magnetization: The Position Operator Tamed
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    Chapter 13 Developing Virtual Microstructures and Statistically Equivalent Representative Volume Elements for Polycrystalline Materials
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    Chapter 14 Advances in Computational Mechanics to Address Challenges in Crystal Plasticity FEM
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    Chapter 15 Polycrystal Plasticity Models Based on Green’s Functions: Mean-Field Self-Consistent and Full-Field Fast Fourier Transform Formulations
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    Chapter 16 Computationally Efficient Crystal Plasticity Simulations Using Spectral Databases
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    Chapter 17 Connecting Lower and Higher Scales in Crystal Plasticity Modeling
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    Chapter 18 Continuum Dislocation Dynamics: Classical Theory and Contemporary Models
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    Chapter 19 Line Dislocation Dynamics Simulations with Complex Physics
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    Chapter 20 Dislocation Analysis Tool for Atomistic Simulations
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    Chapter 21 Modeling the Thermally Activated Mobility of Dislocations at the Atomic Scale
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    Chapter 22 Ab Initio Models of Dislocations
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    Chapter 24 Computational Methods for Long-Timescale Atomistic Simulations
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    Chapter 25 Accelerated Molecular Dynamics Methods in a Massively Parallel World
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    Chapter 26 Temporal Acceleration in Coupled Continuum-Atomistic Methods
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    Chapter 27 Mathematical Foundations of Accelerated Molecular Dynamics Methods
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    Chapter 28 Exploring Potential Energy Surfaces with Saddle Point Searches
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    Chapter 29 Off-Lattice Kinetic Monte Carlo Methods
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    Chapter 31 Long-Timescale Simulations: Challenges, Pitfalls, Best Practices, for Development and Applications
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    Chapter 33 From the Atomistic to the Macromolecular Scale: Distinct Simulation Approaches for Polyelectrolyte Solutions
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    Chapter 34 Resolving Properties of Entangled Polymers Melts Through Atomistic Derived Coarse-Grained Models
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    Chapter 35 Hydrodynamics in Motile Active Matter
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    Chapter 37 Top-Down Hybrid Models of Polymers
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    Chapter 38 Polymer Solutions
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    Chapter 39 Multiscale Concepts in Simulations of Organic Semiconductors
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    Chapter 40 Data-Driven Methods in Multiscale Modeling of Soft Matter
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    Chapter 41 Recent Advances in Crystal Plasticity Modeling
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    Chapter 42 The Long and Winding Road: Predicting Materials Properties Through Theory and Computation
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    Chapter 43 TDDFT and Quantum-Classical Dynamics: A Universal Tool Describing the Dynamics of Matter
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    Chapter 46 Accelerated Molecular Dynamics for Ab Initio Electronic Simulations
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    Chapter 47 Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo
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    Chapter 49 Metadynamics: A Unified Framework for Accelerating Rare Events and Sampling Thermodynamics and Kinetics
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    Chapter 50 Variationally Enhanced Sampling
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    Chapter 51 Novel Enhanced Sampling Strategies for Transitions Between Ordered and Disordered Structures
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    Chapter 52 Critical Phenomena in Glasses
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    Chapter 55 Water: Many-Body Potential from First Principles (From the Gas to the Liquid Phase)
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    Chapter 56 Neural Network Potentials in Materials Modeling
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    Chapter 57 Extending the Scale with Real-Space Methods for the Electronic Structure Problem
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    Chapter 58 MP2- and RPA-Based Ab Initio Molecular Dynamics and Monte Carlo Sampling
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    Chapter 59 Machine Learning and Big-Data in Computational Chemistry
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    Chapter 60 The Materials Project: Accelerating Materials Design Through Theory-Driven Data and Tools
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    Chapter 62 The PAULING FILE Project and Materials Platform for Data Science: From Big Data Toward Materials Genome
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    Chapter 63 The AFLOW Fleet for Materials Discovery
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    Chapter 64 Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud
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    Chapter 66 Crystallography Open Database (COD)
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    Chapter 67 Quantum Machine Learning in Chemistry and Materials
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    Chapter 68 Machine Learning of Atomic-Scale Properties Based on Physical Principles
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    Chapter 70 Time-Dependent Density Functional Theory for Spin Dynamics
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    Chapter 72 Landau-Lifshitz-Bloch Approach for Magnetization Dynamics Close to Phase Transition
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    Chapter 73 Density Functional Theory for Magnetism and Magnetic Anisotropy
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    Chapter 74 Many-Body Spin Excitations in Ferromagnets from First Principles
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    Chapter 75 Non-equilibrium Green’s Function Methods for Spin Transport and Dynamics
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    Chapter 76 Spintronics in Micromagnetics
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    Chapter 77 Modeling of Microstructure Evolution: Mesoscale Challenges
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    Chapter 82 Mesoscale, Microstructure-Sensitive Modeling for Interface-Dominated, Nanostructured Materials
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    Chapter 83 Adaptive Physics Refinement at the Microstructure Scale
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    Chapter 84 Synchrotron Capabilities to Understand Microstructure of Additively Manufactured Materials: Challenges and Opportunities for Modeling and Simulations
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    Chapter 85 Advances in Discrete Dislocation Dynamics Simulations
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    Chapter 86 Mesoscale Modeling of Dislocation-Interactions in Multilayered Materials
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    Chapter 87 Computational Modeling of Morphology Evolution in Metal-Based Battery Electrodes
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    Chapter 88 Modeling Solids and Its Impact on Science and Technology
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    Chapter 89 Adaptive Resolution Molecular Dynamics Technique
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    Chapter 90 Electronic Structure of Materials by Ab Initio Methods: Overview
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    Chapter 91 Atomistic Simulations: An Introduction
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    Chapter 92 Materials Informatics: Overview
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    Chapter 93 Soft Matter/Polymer Simulations and Bridging Scales: Overview
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    Chapter 94 Modeling Tools for Magnetism, Magnetic Materials, and Spintronics: Overview
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    Chapter 95 Quantum Monte Carlo for Electronic Systems Containing d and f Electrons
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    Chapter 96 Modeling Excited States of Confined Systems
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    Chapter 97 Atomistic Spin-Lattice Dynamics
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    Chapter 98 Incorporating the Element of Stochasticity in Coarse-Grained Modeling of Materials Mechanics
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    Chapter 99 Shear Transformation Zone Dynamics Modeling of Deformation in Metallic Glasses
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    Chapter 100 Kinetic Monte Carlo Modeling of Martensitic Phase Transformation Dynamics
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    Chapter 101 Object Kinetic Monte Carlo (OKMC): A Coarse-Grained Approach to Radiation Damage
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    Chapter 103 The Stochastic Nature of Deformation Twinning: Application to HCP Materials
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    Chapter 104 Big Data-Driven Materials Science and Its FAIR Data Infrastructure
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    Chapter 106 Theory and Methods for Materials Modeling: An Introduction
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    Chapter 107 Plenary Topics: An Introduction
Attention for Chapter 91: Atomistic Simulations: An Introduction
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Chapter title
Atomistic Simulations: An Introduction
Chapter number 91
Book title
Handbook of Materials Modeling
Published by
Springer, Cham, January 2020
DOI 10.1007/978-3-319-44677-6_91
Book ISBNs
978-3-31-944676-9, 978-3-31-944677-6
Authors

Wanda Andreoni, Sidney Yip

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Mendeley readers

The data shown below were compiled from readership statistics for 3 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 3 100%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 1 33%
Researcher 1 33%
Student > Master 1 33%
Readers by discipline Count As %
Environmental Science 1 33%
Physics and Astronomy 1 33%
Materials Science 1 33%