First Principle Computational Methodologies for 2D Materials
Organisers: N. Drummond, S. Roche, V. Falko
Wed 14 - Fri 16 September 2011
This workshop will address the technical challenges facing first-principles methodologies in the accurate modelling of two-dimensional materials.
Relevant topics include the treatment of dispersion forces in first-principles calculations, the challenge of determining atomic structures, studies of defects and adsorbants on surfaces, and the accurate description of magnetic properties, correlations, and transport. Methodologies that go beyond conventional density functional theory, such as quantum Monte Carlo techniques or many-body perturbation theory calculations, are of particular interest.
One of the goals of this workshop is to contribute to a European Union "roadmap" for the development of electronic devices based on graphene and other two-dimentional materials, in order to establish the role that first-principles methods will play in this roadmap. The meeting is therefore intended to bring together both experts in the development of computational electronic structure techniques and researchers who have experience of applying these methods to two-dimensional systems. We welcome participation by anyone with an interest in either first-principles calculations or two-dimensional materials.