Regensburg 2010 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 84: Density functional theory and beyond for real materials IV
O 84.3: Vortrag
Freitag, 26. März 2010, 11:45–12:00, H34
Ab initio Quantum Monte Carlo: Methods and Applications — •Norbert Nemec1,2, Dario Alfè1, and Richard Needs2 — 1University College London, UK — 2University of Cambridge, UK
Quantum Monte Carlo (QMC) methods allow accurate computations of correlated quantum systems. Using a combination of different variants of QMC, the electronic structure of atomistic systems can be handled in ab initio calculations. We present benchmarks on molecules that demonstrate the accuracy and results on graphitic systems that demonstrate intricate finite size effects arising from van der Waals interactions in anisotropic periodic systems.