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The method of increments — a wavefunction-based correlation method for solids and surface

Beate Paulus, Freie Universität Berlin (Berlin, Allemagne)

Séminaire LCPQ

Salle de séminaire IRSAMC

The method of increments [1] for the correlation energy in solids is based on the expansion of the correlation energy in terms of localized orbital groups. Any size-extensive correlation method like coupled cluster can be used for the correlations, the Hartree-Fock treatment is performed for the extended systems. Two extentions of the methods are presented, to metallic systems with multi-reference character and to adsorption processes on surfaces. The standard density functional methods have their difficulties with describing dispersion forces, especially the long-range van der Waals interactions and therefore there is a need of highly accurate results especially for physisorbed systems. Here we want to present as application the adsorption of CO, N2O, NO and metallic atoms on ionic surfaces [2], H2S and H2O on graphene as example for a purely van der Waals bound system [3] and results for metallic surfaces like the adsorption of Xe on magnesium [4].

[1] (a) H. Stoll, Phys. Rev. B 1992, 46, 6700 ; (b) B. Paulus, Phys. Rep. 2006, 428, 1 (review) ; (c) E. Voloshina, B. Paulus, Z. Phys. Chem. 2010, 224, 369. (d) C. Müller, B. Paulus, Phys. Chem. Chem. Phys. 2012 DOI : 10.1039/C2CP24020C
[2] (a) C. Müller, B. Herschend, K. Hermansson, B. Paulus, J. Chem. Phys. 2008, 128, 214701. (b) C. Müller, K. Hermansson, B. Paulus, Chem. Phys. 2009, 362, 91. (c) C. Müller, B. Paulus, K. Hermansson, Surf. Science
2009, 603, 2619. (d) L. Hammerschmidt, C. Müller, B. Paulus, J. Chem. Phys. 2012, accepted
[3] (a) K. Rosciszewski, B. Paulus, Int. J. Quantum Chem. 2009, 109, 3055. (b) E. Voloshina, D. Usvyat, M. Schütz, Y. Dedkov, and B. Paulus, Phys. Chem. Chem. Phys. 2011, 13, 12041.
[4] E. Voloshina, Phys. Rev. B 2012, 83, 045444.