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Award of Excellence for best Diploma and Master thesis

Benjamin Ramberger was awarded the "Award of Excellence for best Diploma and Master thesis" of the Ministry for Science, Research and Economy

The work group Computational Materials Physics congratulates Benjamin Ramberger who received the "Award of Excellence for best Diploma and Master thesis" of the Ministry for Science, Research and Economy (Staatspreis für die besten Diplom- und Masterabschlüsse) for his presentation" for his Master thesis "Calculating forces in the Random Phase Approximation".

ABSTRACT:

Recently there has been a lot of progress in the development of computer simulations employing the Random Phase Approximation (RPA) so that RPA-correlation energies became accessible for large systems. However, there is not yet an efficient way to calculate forces in the RPA within the current framework. Since the calculation of forces is crucial for the simulation of elastic and vibrational properties as well as for structure relaxations, this is a promising area for further investigation. In this work, analytical expressions that might allow an efficient numerical calculation of forces within the RPA are established. This was done using the Green’s function formalism and finally the results were also translated into Feynman diagrams. Additionally in the first part of this thesis, a state of the art algorithm for the calculation of the RPA-correlation energy was used to evaluate the binding energy of some complexes from the S22-test set.

 

 

Computational Materials Physics
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