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TT: Fachverband Tiefe Temperaturen

TT 16: Correlated Electrons: Low-dimensional Systems - Materials 1

TT 16.12: Vortrag

Dienstag, 24. März 2009, 12:45–13:00, HSZ 304

Ab initio Quantum Monte Carlo study of interlayer binding in graphitic nanostructures — •Norbert Nemec and Richard Needs — Dept. of Physics, University of Cambridge, UK

The electronic structure of graphitic systems is studied using ab initio quantum Monte Carlo methods implemented in the CASINO code. The diffusion Monte Carlo method allows the exact handling the long-ranged correlations responsible for the London dispersion forces that dominate the interlayer binding. The finite size errors caused by the limited volume of the simulation cell are reduced by a careful extrapolation to infinite size giving a reliable theoretical prediction of the interlayer binding of graphite and related nanostructures.