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Springer Series in Materials Science

Theory and Simulation in Physics for Materials Applications

Cutting-Edge Techniques in Theoretical and Computational Materials Science

Editors: Levchenko, Elena, Dappe, Yannick J., Ori, Guido (Eds.)

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  • Focuses on the latest advances in the field of theoretical and computational materials science
  • Presents the most advanced simulation techniques and theoretical approaches at the forefront of materials simulation and modelling
  • Delivers a comprehensive overview of the latest advances, challenges, and accomplishments in the field
  • Presents the most recent computational work by leading international groups in various areas of materials science research
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eBook 93,08 €
price for Spain (gross)
  • ISBN 978-3-030-37790-8
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover 114,39 €
price for Spain (gross)
  • ISBN 978-3-030-37789-2
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
  • The final prices may differ from the prices shown due to specifics of VAT rules
About this book

This book provides a unique and comprehensive overview of the latest advances, challenges and accomplishments in the rapidly growing field of theoretical and computational materials science. Today, an increasing number of industrial communities rely more and more on advanced atomic-scale methods to obtain reliable predictions of materials properties, complement qualitative experimental analyses and circumvent experimental difficulties. The book examines some of the latest and most advanced simulation techniques currently available, as well as up-to-date theoretical approaches adopted by a selected panel of twelve international research teams. It covers a wide range of novel and advanced materials, exploring their structural, elastic, optical, mass and electronic transport properties. The cutting-edge techniques presented appeal to physicists, applied mathematicians and engineers interested in advanced simulation methods in materials science. The book can also be used as additional literature for undergraduate and postgraduate students with majors in physics, chemistry, applied mathematics and engineering.

About the authors

Elena Levchenko is a Senior Lecturer in Applied Mathematics at the University of Newcastle, Australia, working in the fields of mathematical physics and mathematical materials science. In 2003, Elena was appointed as a post-doctoral researcher at The National Center for Scientific Research (CNRS) in Grenoble, France. Her research focuses on gaining mathematical insights into the relationship between structure and properties of materials, paving the way towards smart materials engineering at micro, nano and atomic scales. Shee was awarded the EU Marie Curie Research Fellowship (2004) and the University of Newcastle Research Fellowship (2007). Yannick J. Dappe received his PhD from Strasbourg University on the theory of nonlinear optics on metallic surfaces in 2002. He then worked in the field of density functional theory (DFT) methods in Prof. F. Flores’ group at the Autonomous University in Madrid (2004-2008), where he developed expertise in the theory of van der Waals interactions in graphene and carbon materials, and electronic properties of molecules on surfaces. Since 2008, he has been a CNRS Researcher, and is currently at the CEA Saclay’s Condensed Matter Physics Laboratory (SPEC). His main research interests include the theoretical study of graphene and 2D materials, and molecular electronics using DFT and Keldysh-Green methods. Guido Ori is a CNRS Researcher at the Institute of Physics and Chemistry at Materials of Strasbourg. He holds a Ph.D. in experimental and computational approaches for the study of functionalized materials and works on first-principles molecular dynamics modelling applied to disordered materials and organic-inorganic interfaces. He developed his expertise in the study of ionic liquid - solid interfaces at the international CNRS-MIT joint laboratory ‘Multi-scale Materials Science for Energy and Environment’, located in Cambridge (USA) in the period 2012-2014. His current work focuses specifically on the study of complex interfaces and disordered materials for electronic applications and memory devices.

Table of contents (14 chapters)

Table of contents (14 chapters)
  • Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics

    Pages 3-21

    Massobrio, Carlo (et al.)

  • Assessing the Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels

    Pages 23-37

    Amiehe Essomba, Iréné Berenger (et al.)

  • Exploring Defects in Semiconductor Materials Through Constant Fermi Level Ab-Initio Molecular Dynamics

    Pages 39-55

    Bouzid, Assil (et al.)

  • Enhancing the Flexibility of First Principles Simulations of Materials via Wavelets

    Pages 57-78

    Ratcliff, Laura E. (et al.)

  • Self-consistent Hybrid Functionals: What We’ve Learned So Far

    Pages 79-87

    Fritsch, Daniel

Buy this book

eBook 93,08 €
price for Spain (gross)
  • ISBN 978-3-030-37790-8
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover 114,39 €
price for Spain (gross)
  • ISBN 978-3-030-37789-2
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
  • The final prices may differ from the prices shown due to specifics of VAT rules
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Bibliographic Information

Bibliographic Information
Book Title
Theory and Simulation in Physics for Materials Applications
Book Subtitle
Cutting-Edge Techniques in Theoretical and Computational Materials Science
Editors
  • Elena Levchenko
  • Yannick J. Dappe
  • Guido Ori
Series Title
Springer Series in Materials Science
Series Volume
296
Copyright
2020
Publisher
Springer International Publishing
Copyright Holder
Springer Nature Switzerland AG
eBook ISBN
978-3-030-37790-8
DOI
10.1007/978-3-030-37790-8
Hardcover ISBN
978-3-030-37789-2
Series ISSN
0933-033X
Edition Number
1
Number of Pages
XVII, 286
Number of Illustrations
29 b/w illustrations, 87 illustrations in colour
Topics