Although density functional theory is widely used in surface science, it has a tendency to predict surfaces to be more stable than they actually are experimentally. Using a many-electron approach the so called random-phase approximation enables one to determine accurate surface and adsorption energies for carbon monoxide and benzene  on metal surfaces. This suggests that the random phase approximation is ideally suited to deal with the energetics of complex surface science problems.

Combined with previous evidence, the group of G. Kresse suggests that the RPA is a serious contender for routine calculations between traditional DFT methods and full quantum Monte Carlo simulations.

Nature Materials Volume: 9, Pages: 741–744
DOI: 10.1038/nmat2806

Project Part:

P02 Towards Exact Correlation in Extended Systems / Georg Kresse

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Nature Materials

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University of Vienna / Öffentlichkeitsarbeit und Veranstaltungsmanagement

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Der Standard