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Title Computational materials discovery / edited by Artem R. Oganov, Gabriele Saleh, Alexander G. Kvashnin.
Imprint Cambridge : Royal Society of Chemistry, 2018.

Subject Materials science -- Computer simulation.
Materials -- Mathematical models.
Alt Name Oganov, Artem R. (Artem Romaevich),
Saleh, Gabriele, 1984-
Kvashnin, Alexander G., 1989-
Description 1 online resource
polychrome rdacc
Note Print version record.
Contents Cover; Copyright; Editor Biographies; Contents; Chapter 1 Computational Materials Discovery: Dream or Reality?; Acknowledgements; References; Chapter 2 Computational Materials Discovery Using Evolutionary Algorithms; 2.1 A Bit of Theory; 2.1.1 Combinatorial Complexity of the Problem; 2.2 How the Method Works; 2.2.1 Initialization; 2.2.2 Representation; 2.2.3 Fitness Function; 2.2.4 Selection; 2.2.5 Variation Operators; 2.2.6 How to Avoid Getting Stuck to Local Minima; 2.2.7 Extension to Variable-composition Systems; 2.2.8 Extension to Molecular Crystals
2.2.9 A Few Comments on the Performance of the Method2.3 A Few Illustrations of the Method; 2.3.1 Novel Chemistry of the Elements Under Pressure; 2.3.2 Low-dimensional States of the Elements; 2.3.3 Discovering New Chemical Compounds at High Pressure ... and Even at Zero Pressure; 2.3.4 Hunt for High-Tc Superconductivity; 2.3.5 Low-dimensional Systems: Surfaces, Polymers, Nanoparticles, Proteins; 2.4 Conclusions; Acknowledgements; References; Chapter 3 Applications of Machine Learning for Representing Interatomic Interactions; 3.1 Introduction; 3.1.1 Quantum-mechanical Models
3.1.2 Empirical Interatomic Potentials3.1.3 Machine Learning Interatomic Potentials; 3.2 Simple Problem: Fitting of Potential Energy Surfaces; 3.2.1 Representation of Atomic Systems; 3.2.2 An Overview of Machine Learning Methods; 3.3 Machine Learning Interatomic Potentials; 3.3.1 Representation of Atomic Environments; 3.3.2 Existing MLIPs; 3.4 Fitting and Testing of Interatomic Potentials; 3.4.1 Optimization Algorithms; 3.4.2 Validation and Cross-validation; 3.4.3 Learning on the Fly; 3.5 Discussion; 3.5.1 Which Potential Is Better?; 3.5.2 Open Problems in MLIP Development
3.6 Further ReadingReferences; Chapter 4 Embedding Methods in Materials Discovery; 4.1 Preamble; 4.2 Background; 4.3 Embedding Methods; 4.3.1 Partitioning of the Structure and Interactions; 4.3.2 Self-consistent Embedding; 4.3.3 Beyond DFT Treatment of the Cluster Part -- Viva Quantum Chemistry; 4.4 Applications; 4.4.1 Why Embedding?; 4.4.2 Energetics; 4.4.3 Spectroscopic Properties; 4.4.4 Electronic Properties; 4.4.5 Hybrid Embedding Approach; 4.4.6 Derivation of Model Parameters; 4.5 Outlook; Acknowledgements; References; Chapter 5 Chemical Bonding Investigations for Materials
Summary A unique and timely book providing an overview of both the methodologies and applications of computational materials design.
ISBN 9781788010122 (electronic bk.)
1788010124 (electronic bk.)
9781523122936 (electronic bk.)
1523122935 (electronic bk.)
OCLC # 1066742304
Additional Format Print version: Computational materials discovery. Cambridge : Royal Society of Chemistry, 2018 9781782629610 (OCoLC)1064679432.

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