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A Ph.D. (4 years) and post-doc (2 years) position in theory of molecule-surface reactions at Leiden University. A Ph.D. (4 years) position and post-doc (2 years) position are available starting June 1st 2017, in the theoretical chemistry group of Leiden University (NL). The research of the student will focus on establishing the applicability of the Ab Initio Molecular Dynamics (AIMD) method to the reaction of polyatomic molecules with metal surfaces, and on developing SRP density functionals for systems in which polytomic molecules react with metal surfaces. For a few H2-metal and CH4-metal surface systems, accurate reaction barrier heights are now available from comparisons of experiments with dynamics calculations using either potential surfaces based on DFT using semi-empirical density functionals, obtained with the specific reaction parameter (SRP) approach to DFT, or AIMD with SRP functionals. The major aim of the project is to demonstrate that with the SRP approach to DFT built into AIMD a density functional can be derived that yields a chemically accurate description of polyatomic molecules other than methane interacting with low index and stepped metal surfaces. The research of the post-doc will focus on applying the Quantum-Monte Carlo electronic structure method to molecules reacting with transition metal surfaces. First results for H2 + Cu(111) are encouraging, with the Diffusion Monte-Carlo barrier height differing from the semi-empirical SRP-DFT reference value by just 1.6 kcal/mol. We'll be applying the QMC method to a few other systems, and will try to improve the accuracy of our implementation. The project is funded by NWO, under an NWO TOP grant for Geert-Jan Kroes. The Ph.D. student and the post-doc will be employed by Leiden University. Requirements: Applicants for the Ph.D. position should have a MSc degree or equivalent degree in Chemistry, Physics, or Applied Mathematics. Experience with computational research and/or computer programming will be counted as advantages. The position is open to all nationalities. Applicants for the post-doc position should have experience with either electronic structure calculations on molecules interacting with metal surfaces, or with dynamics calculations on such systems. The candidate should have a Ph.D. in Chemistry, Physics, or Applied Mathematics. Experience with computer programming and with running calculations on parallel computers will be counted as advantages. The position is open to all nationalities. Appointment: In both cases the appointment will be for an initial period of 1 year with extension possible to 4 years for the Ph.D. student, this being the standard time allotted to Ph.D. research in The Netherlands, and to 2 years for the post-doc. The envisaged starting date is anywhere between 1 June 2017 and 1 October 2018. Applications: To be considered for the project, applicants should send an application letter and CV, and should arrange themselves that two (three for the post-doc position) letters of recommendation are sent to Prof. Dr. Geert-Jan Kroes, by email ([log in to unmask]) (it is not enough to provide the names of referees, the applicants should arrange and ensure themselves that letters of reference are sent). Selection of candidates will start on May 31, 2017 and will continue until the position is filled. Geert-Jan Kroes Leiden Institute of Chemistry Gorlaeus Laboratory P.O.Box 9502 2300 RA Leiden The Netherlands Tel. +31-71-5274396 [log in to unmask] To join or leave the molecular-dynamics-news email list, go to: http://www.jiscmail.ac.uk/lists/molecular-dynamics-news.html