Computational materials discovery

A unique and timely book providing an overview of both the methodologies and applications of computational materials design.

Saved in:
Bibliographic Details
Other Authors Oganov, Artem R. (Editor), Saleh, Gabriele (Editor), Kvashnin, Alexander G. (Editor)
Format Electronic eBook
LanguageEnglish
Published Cambridge : Royal Society of Chemistry, 2018.
Subjects
Materials science > Computer simulation.
Materials > Mathematical models.
elektronické knihy
electronic books
Online AccessFull text
ISBN9781788010122
1788010124
9781788015622
1788015622
9781523122936
1523122935
9781782629610
1782629610
Physical Description1 online resource

Cover

LEADER 00000cam a2200000 i 4500
001 kn-on1066742304
003 OCoLC
005 20240717213016.0
006 m o d
007 cr cn|||||||||
008 181121s2018 enk o 000 0 eng d
040 |a N$T  |b eng  |e rda  |e pn  |c N$T  |d EBLCP  |d N$T  |d UKRSC  |d UIU  |d YDXIT  |d YDX  |d UKMGB  |d STF  |d OCLCF  |d MERER  |d OCLCQ  |d KNOVL  |d OCLCQ  |d UKAHL  |d OCLCQ  |d K6U  |d OCLCQ  |d OCLCO  |d OCLCQ  |d OCLCO  |d OCLCL 
020 |a 9781788010122  |q (electronic bk.) 
020 |a 1788010124  |q (electronic bk.) 
020 |a 9781788015622 
020 |a 1788015622 
020 |a 9781523122936  |q (electronic bk.) 
020 |a 1523122935  |q (electronic bk.) 
020 |z 9781782629610 
020 |z 1782629610 
035 |a (OCoLC)1066742304  |z (OCoLC)1073091970 
245 0 0 |a Computational materials discovery /  |c edited by Artem R. Oganov, Gabriele Saleh, Alexander G. Kvashnin. 
264 1 |a Cambridge :  |b Royal Society of Chemistry,  |c 2018. 
300 |a 1 online resource 
336 |a text  |b txt  |2 rdacontent 
337 |a computer  |b c  |2 rdamedia 
338 |a online resource  |b cr  |2 rdacarrier 
505 0 |a 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 
505 8 |a 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 
505 8 |a 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 
505 8 |a 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 
506 |a Plný text je dostupný pouze z IP adres počítačů Univerzity Tomáše Bati ve Zlíně nebo vzdáleným přístupem pro zaměstnance a studenty 
520 |a A unique and timely book providing an overview of both the methodologies and applications of computational materials design. 
590 |a Knovel  |b Knovel (All titles) 
650 0 |a Materials science  |x Computer simulation. 
650 0 |a Materials  |x Mathematical models. 
655 7 |a elektronické knihy  |7 fd186907  |2 czenas 
655 9 |a electronic books  |2 eczenas 
700 1 |a Oganov, Artem R.  |q (Artem Romaevich),  |e editor.  |1 https://id.oclc.org/worldcat/entity/E39PBJyrRKy7MbTDFmXxXP9Rrq 
700 1 |a Saleh, Gabriele,  |e editor. 
700 1 |a Kvashnin, Alexander G.,  |e editor. 
776 0 8 |i Print version:  |t Computational materials discovery.  |d Cambridge : Royal Society of Chemistry, 2018  |z 9781782629610  |w (OCoLC)1064679432 
856 4 0 |u https://proxy.k.utb.cz/login?url=https://app.knovel.com/hotlink/toc/id:kpCMD00016/computational-materials-discovery?kpromoter=marc  |y Full text 

Similar Items