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.
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.
