Dresden 2011 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 84: Joint Focussed Session: Theory and Computation of Electronic Structure: New Frontiers VII
HL 84.5: Vortrag
Donnerstag, 17. März 2011, 18:30–18:45, TRE Phy
Wave function based treatment of electronic correlation in solids — •Andreas Grüneis1, George H. Booth2, James Spencer3, Martijn Marsman1, Ali Alavi2, and Georg Kresse1 — 1University of Vienna, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria — 2University of Cambridge, Chemistry Department, Lensfield Road, Cambridge CB2 1EQ, U.K. — 3Department of Physics and Thomas Young Centre, Imperial College London, Exhibition Road, London SW7 2AZ, U.K.
The use of wave function based methods to treat electronic correlation, such as Møller-Plesset perturbation theory, coupled-cluster theory, and full configuration interaction (CI) is common practice in the field of computational quantum chemistry. Due to the computational cost involved, however, these methods have rarely been applied to extended systems. We have implemented the second-order Møller-Plesset perturbation theory and coupled-cluster singles and doubles (CCSD) theory within the framework of the Projector-Augmented-Wave method, using periodic boundary conditions and a plane wave basis set in VASP.[1] Moreover, an interface between VASP and the full CI quantum Monte Carlo (FCIQMC) code presented in Ref.[2] has been developed. We have tested our implementations on small molecules and solids. We outline techniques that reduce the computational effort of CCSD and FCIQMC calculations, such as the use of natural orbitals and progressive downsampling. [1] A. Grüneis et al. JCP 133, 074107 (2010). [2] G. H. Booth et al. JCP 131, 054106 (2009).