Handbook of Materials Modeling: Methods: Theory and Modeling

ISBN-13: 9783319446769 / Angielski / Twarda / 2020 / 1987 str.

Sidney Yip; Wanda Andreoni

Opis

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.

Spis treści

Materials Modeling Methods: An Introduction Plenary Topics: An Introduction Modeling Solids and Its Impact on Science and Technology The Long and Winding Road: Predicting Materials Properties Through Theory and Computation Big Data-Driven Materials Science and Its FAIR Data Infrastructure TDDFT and Quantum-Classical Dynamics: A Universal Tool Describing the Dynamics of Matter Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo Electrical Polarization and Orbital Magnetization: The Position Operator Tamed Critical Phenomena in Glasses Electronic Structure of Materials by Ab Initio Methods: Overview Recent Developments in Density Functional Approximations Charge Transfer in Molecular Materials van der Waals Interactions in Material Modelling Pump-Probe Photoelectron Spectra Modeling Excited States of Confined Systems Many-Body Calculations of Plasmon and Phonon Satellites in Angle-Resolved Photoelectron Spectra Using the Cumulant Expansion Approach Non-equilibrium Green’s Functions for Coupled Fermion-Boson Systems Non-equilibrium Dynamical Mean-Field Theory Correlations and Effective Interactions from First Principles Using Quantum Monte Carlo Diagrammatic Monte Carlo and GW Approximation for Jellium and Hydrogen Chain Coupled Cluster and Quantum Chemistry Schemes for Solids Optimal Control Theory for Electronic Structure Methods Atomistic Simulations: An Introduction Extending the Scale with Real-Space Methods for the Electronic Structure Problem MP2- and RPA-Based Ab Initio Molecular Dynamics and Monte Carlo Sampling Accelerated Molecular Dynamics for Ab Initio Electronic Simulations Metadynamics: A Unified Framework for Accelerating Rare Events and Sampling Thermodynamics and Kinetics Novel Enhanced Sampling Strategies for Transitions Between Ordered and Disordered Structures Variationally Enhanced Sampling Water: Many-Body Potential from First Principles (From the Gas to the Liquid Phase) Neural Network Potentials in Materials Modeling Computational Methods for Long-Timescale Atomistic Simulations Exploring Potential Energy Surfaces with Saddle Point Searches Off-Lattice Kinetic Monte Carlo Methods Accelerated Molecular Dynamics Methods in a Massively Parallel World Mathematical Foundations of Accelerated Molecular Dynamics Methods Temporal Acceleration in Coupled Continuum-Atomistic Methods Long-Timescale Simulations: Challenges, Pitfalls, Best Practices, for Development and Applications Modeling Tools for Magnetism, Magnetic Materials, and Spintronics: Overview Time-Dependent Density Functional Theory for Spin Dynamics Landau-Lifshitz-Bloch Approach for Magnetization Dynamics Close to Phase Transition Density Functional Theory for Magnetism and Magnetic Anisotropy Spin Excitations in Solid from Many-Body Perturbation Theory Non-equilibrium Green’s Function Methods for Spin Transport and Dynamics Spintronics in Micromagnetics Quantum Monte Carlo for Electronic Systems Containing d and f Electrons Atomistic Spin-Lattice Dynamics Modeling of Microstructure Evolution: Mesoscale Challenges Mesoscale Modeling of Dislocation-Interactions in Multilayered Materials Advances in Discrete Dislocation Dynamics Simulations Mesoscale, Microstructure-Sensitive Modeling for Interface-Dominated, Nanostructured Materials Adaptive Physics Refinement at the Microstructure Scale Synchrotron Capabilities to Understand Microstructure of Additively Manufactured Materials: Challenges and Opportunities for Modeling and Simulations Computational Modeling of Morphology Evolution in Metal-Based Battery Electrodes Incorporating the Element of Stochasticity in Coarse-Grained Modeling of Materials Mechanics Shear Transformation Zone Dynamics Modeling of Deformation in Metallic Glasses Kinetic Monte Carlo Modeling of Martensitic Phase Transformation Dynamics Object Kinetic Monte Carlo (OKMC): A Coarse-Grained Approach to Radiation Damage The Stochastic Nature of Deformation Twinning: Application to HCP Materials Soft Matter/Polymer Simulations and Bridging Scales: Overview Polymer Solutions From the Atomistic to the Macromolecular Scale: Distinct Simulation Approaches for Polyelectrolyte Solutions Resolving Properties of Entangled Polymers Melts Through Atomistic Derived Coarse-Grained Models Top-Down Hybrid Models of Polymers Multiscale Concepts in Simulations of Organic Semiconductors Adaptive Resolution Molecular Dynamics Technique Data-Driven Methods in Multiscale Modeling of Soft Matter Hydrodynamics in Motile Active Matter Recent Advances in Crystal Plasticity Modeling Ab Initio Models of Dislocations Modeling the Thermally Activated Mobility of Dislocations at the Atomic Scale Dislocation Analysis Tool for Atomistic Simulations Line Dislocation Dynamics Simulations with Complex Physics Continuum Dislocation Dynamics: Classical Theory and Contemporary Models Connecting Lower and Higher Scales in Crystal Plasticity Modeling Developing Virtual Microstructures and Statistically Equivalent Representative Volume Elements for Polycrystalline Materials Polycrystal Plasticity Models Based on Green’s Functions: Mean-Field Self-Consistent and Full-Field Fast Fourier Transform Formulations Computationally Efficient Crystal Plasticity Simulations Using Spectral Databases Advances in Computational Mechanics to Address Challenges in Crystal Plasticity FEM Materials Informatics: Overview The Materials Project: Accelerating Materials Design Through Theory-Driven Data and Tools The AFLOW Fleet for Materials Discovery Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud The PAULING FILE Project and Materials Platform for Data Science: From Big Data Toward Materials Genome Crystallography Open Database (COD) Quantum Machine Learning in Chemistry and Materials Machine Learning of Atomic-Scale Properties Based on Physical Principles Machine Learning and Big-Data in Computational Chemistry

O autorze

Wanda Andreoni is Emeritus Professor of Physics at the Swiss Federal Institute of Technology of Lausanne (EPFL). She has been involved in Computational Materials Science since the early days of her research activity, in both academic and industrial institutions, covering also teaching, organizational, and research managing positions. She is a Fellow of the American Physical Society. She was Zernike Professor at the Groningen University (NL) (2011) and CECAM Director (2009–2012). Regarding editorial work, she was Coeditor of Europhysics Letters (1990–1993) and Editor of The Chemical Physics of Fullerenes 10 (and 5) Years Later, NATO ASI Series E: Applied Sciences, Vol. 316 (Kluwer, 1996), and of The Physics of Fullerene-Based and Fullerene-Related Materials, Series on the Physics and Chemistry of Materials with Low-Dimensional Structures, Vol. 23 (Kluwer, 2000).

Sidney Yip immigrated to the USA from China in 1950 at age 14. After receiving degrees in Mechanical Engineering and Nuclear Engineering from the University of Michigan and spending two postdoctoral years at Cornell University, he joined the Nuclear Engineering Faculty at MIT in 1965. From early research in theoretical studies of particle and fluid transport, he became broadly involved in atomistic modeling and simulation of materials. He edited the first edition of the Handbook of Materials Modeling as well as Spectroscopy in Biology and Chemistry: Neutron, X-Ray, Laser (1974) and Materials Interfaces: Atomic-Level Structure and Properties (1993). Other books include the monographs, Foundations of Neutron Transport Theory (1967), Neutron Molecular Spectroscopy (1968), and Molecular Hydrodynamics (1980), and a text, Nuclear Radiation Interactions (2014). He received Guggenheim Fellowship, US Senior Scientist Prize of the Alexander von Humboldt Foundation, Distinguished Alumnus Award of the University of Michigan, and the Robert Cahn Award. A Fellow of the American Physical Society, he became Professor Emeritus in 2009.