Van der Waals functional materials: strained and excited beyond-graphene systems.

Van der Waals interactions are ubiquitous and play a key role in layered materials, which bear high promise for fast, dissipationless, flexible next-generation electronic devices.  TREX  focuses on graphene and beyond graphene (such as borophene) clusters, including mono elemental and single-sided halogenated bi-layer structures, poorly understood in strained or electronically excited configurations.


Boron Nitride

Predicting the structure and the functionality of these compounds requires an accurate treatment of van der Waals forces, which represent a major computational challenge and are frequently included only empirically.




About the demonstrator

Via this demonstrator TREX  provides a much more reliable description by combining highly-accurate QMC density-matrix calculations with multicomponent perturbation theory (i.e., the symmetry adapted perturbation theory). Beside these methodological advances, which will allow for a more rigorous approach to dispersive van der Waals forces, TREX implements material search strategies to look for stable or exfoliatable layered materials with targeted electronic and spintronic properties. This multiscale procedure is  automated for high-throughput calculations for an accelerated functional materials search.

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