Article (Scientific journals)
van der Waals Interactions in Material Modelling
Hermann, Jan; Tkatchenko, Alexandre
2018In Handbook of Materials Modeling: Methods: Theory and Modeling
Peer reviewed
 

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Abstract :
[en] Van der Waals (vdW) interactions stem from electronic zero-point fluctuations and are often critical for the correct description of structure, stability, and response properties of molecules and materials, including biomolecules, nanomaterials, and material interfaces. Here, we give a conceptual as well as mathematical overview of the current state of modeling vdW interactions,focusing in particular on the consequences of different approximations for practical applications. We present a systematic classification of approximate first-principles models based on the adiabatic-connection fluctuation-dissipation theorem, namely the nonlocal density functionals, interatomic methods, and methods based on the random-phase approximation. The applicability of these methods to different types of materials and material properties is discussed in connection with availability of theoretical and experimental benchmarks. We conclude with a roadmap of the open problems that remain to be solved to construct a universal, efficient, and accurate vdW model for realistic material modeling.
Disciplines :
Physics
Author, co-author :
Hermann, Jan
Tkatchenko, Alexandre ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
External co-authors :
no
Language :
English
Title :
van der Waals Interactions in Material Modelling
Publication date :
22 June 2018
Journal title :
Handbook of Materials Modeling: Methods: Theory and Modeling
Peer reviewed :
Peer reviewed
Focus Area :
Physics and Materials Science
European Projects :
H2020 - 725291 - BeStMo - Beyond Static Molecules: Modeling Quantum Fluctuations in Complex Molecular Environments
FnR Project :
FNR11360857 - Quantum Ion Tunneling And Scattering In Layered Nanomaterials, 2016 (01/03/2017-28/02/2020) - Alexandre Tkatchenko
Funders :
CE - Commission Européenne [BE]
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since 12 January 2019

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