Electron Correlation at the MgF₂(110) Surface: A Comparison of Incremental and Local Correlation Methods
Hammerschmidt, Lukas and Maschio, Lorenzo and Müller, Carsten and Paulus, Beate – 2015
We have applied the Method of Increments and the periodic Local-MP2 approach to the study of the (110) surface of magnesium fluoride, a system of significant interest in heterogeneous catalysis. After careful assessment of the approximations inherent in both methods, the two schemes, though conceptually different, are shown to yield nearly identical results. This remains true even when analyzed in fine detail through partition of the individual contribution to the total energy. This kind of partitioning also provides thorough insight into the electron correlation effects underlying the surface formation process, which are discussed in detail.