Seminar on “Accurate and efficient wavefunction based computational protocols capable of exploring energetics and spectroscopic properties of solids and surfaces.”

Prof. Dimitrios Manganas (Max-Planck-Institut für Kohlenforschung, Germany)
Sala de Conferencias (Serrano 121)
Martes, 10 de diciembre 2019, 12:30 h
Organizador: Departamento de Procesos Atómicos, Moleculares y en Superficies (PAMS, IFF-CSIC)

Accurate and efficient wavefunction based computational protocols capable of exploring energetics and spectroscopic properties of solids and surfaces.

Developing the information content of catalytically active intermediates in heterogeneous catalysis is a difficult problem. Partially this is due to the lack of reliable theoretical tools that are able to compute energetics and simulate spectra with predictive accuracy that can lead to meaningful structural correlations. Ab initio wavefunction based reference calculations were, until recently, either not tractable for the large system sizes imposed by surface problems or too demanding to be applied routinely. The severe limitations imposed by the steep scaling of the wavefunction based methods with system size can be overcome by exploiting the relative short-range character of the dynamical correlation through the concept of local correlation techniques. Similarly, for non-metallic systems the system size that needs to be treated quantum mechanically can be effectively reduced by employing embedded cluster models that treat the long-range electrostatics and polarization on a molecular mechanics level. In this contribution various examples will be presented that show the applicability of this protocol of computing energetics and spectroscopic properties of solids and surfaces with unprecedented accuracy.