Universidad Complutense de Madrid :: NILS mobility project

Venue: Universidad Complutense de Madrid, Spain.

From: September 1, 2009

to: May 31, 2010 

Andreas Pedersen started his PhD (Computational Chemistry) in October 2004 at the University of Iceland in Jonssons Research Group. His supervisor is Professor Hannes Jonsson from University of Iceland. Jakob Schiøtz from CAMD serves as co-supervisor. The subjects for his research are the time scale problem and storage of hydrogen. The time scale problem is due to a discrepancy between the time scale accessible in experiments and in atomistic simulations. In order to get a better understanding of hydrogen storage he was simulating the behavior of hydrogen at different defects in metals. The simulations are done with the distributed program suite known as EON maintained by Graeme Henkelman and a new reimplemented version.

His project, together with Prof. Ana Inés Gómez de Castro, consists of simulating astrophysical models of the electrons produced by collisions between UV-radiation and interstellar materials

About his work:

My main experience doing simulations covers:

My main experince methodology wise is:

• Implementing Temperature Accelerated Dynamics in the Asap package. To implement TAD was the purpose of my Master project and was done using Python
• Reimplementation of EON. A part of my PhD work is to change the communition platform to BOINC and make the code transparent, the new codes are written in C++ and Python"

Activities carried out during the grant:

• Cycle of seminars: "Atomistic dynamics using applied mathematics"
  October 15 and 29, and November 5, 2009, at 13.00 hr.
  Place: Sala de Grados (room 250C), Faculty of Mathematical Sciences, UCM (Madrid, Spain)
  Organized by Departmental Section of Astronomy and Geodesy, and  IMI - Interdisciplinary Mathematical Institute