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Electron correlation at the MgF2(110) surface: a comparison of incremental and local correlation methods

Lukas Hammerschmidt1, Lorenzo Maschio2, Carsten Müller1

  • 1Freie Universität Berlin , Institut für Chemie und Biochemie, Takustr. 3, 14195 Berlin, Germany.

Journal of Chemical Theory and Computation
|November 18, 2015
PubMed
Summary

The Method of Increments and periodic Local-MP2 methods provide similar results for magnesium fluoride surfaces, crucial for heterogeneous catalysis. Detailed analysis reveals insights into electron correlation effects during surface formation.

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