MP2 calculations for solid state systems
ORAL
Abstract
We present {\it ab initio} total energy calculations at the level of Hartree-Fock + 2nd-order M\o ller-Plesset perturbation theory (HF+MP2) for extended systems using periodic boundary conditions and a plane wave basis set. To characterize the accuracy of this level of theory, HF+MP2 lattice constants, bulk moduli, and atomizations energies for several archetypical semiconducting and insulating solid state systems are compared to those from density functional theory calculations and experiment. The HF+MP2 description of van der Waals interactions is illustrated for several noble gas solids. Important computational aspects of HF+MP2 calculations within the plane wave full potential projector-augmented-wave (PAW) formalism, most notably the basis set extrapolation of the MP2 correlation energy, are addressed as well.
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Authors
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Martijn Marsman
Faculty of Physics, University Vienna, and Center for Computational Materials Science, Faculty of Physics, University of Vienna and Center for Computational Materials Science
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Georg Kresse
Faculty of Physics, University Vienna, and Center for Computational Materials Science, Faculty of Physics, University of Vienna and Center for Computational Materials Science