CAMD currently has several openings for PhD students.
CAMD invites exceptional candidates, who already hold a M.Sc. degree (or equivalent) to apply for a PhD scholarship in nanoscience. We currently offer projects in the fields of molecular electronics, electrochemistry, nanocatalysis, and new exchange-correlation functionals. The successful applicant has a background in theoretical or applied physics, applied mathematics, or theoretical chemistry. The salary is approximately 24,000 DKK/month before taxes.
Molecular electronics
In recent years it has become possible to capture a single molecule between a pair of metallic electrodes, and directly study how electrons flow through the molecule when a bias voltage is applied to the electrodes. The project will focus on the theoretical description of electron transport in single-molecule contacts. Key issues could be the role of the electrode material, interactions between electrons and molecular vibrations or finite bias (non-equilibrium) effects. The project will involve concepts from density functional theory, Greens functions, and possibly molecular dynamics.
Electron transfer processes in electrochemistry and enzyme catalysis
Recently, important improvements have been achieved in the description of the atomic-scale processes occurring in electrochemical cells. The electrochemical reactions occurring under applied bias can now be described reliably by making well-defined free energy corrections to density functional theory calculations. We are currently applying this new methodology to the understanding of reactivity of electrochemical systems. In particular we are focusing on the understanding of fuel cells, electrochemical hydrogen production, and related enzyme processes.
Nanocatalysis
Applying atomic-scale calculations to systems in heterogeneous catalysis has reached a maturity, where new industrial catalysts perhaps can be designed directly from quantum mechanics. We are exploiting this fact in the search for new industrial catalysts for a range of important chemical reactions, including ammonia synthesis, partial oxidation of hydrocarbons, steam reforming etc. The goal is to improve quantum simulation methodology to the point where it can systematically be used in industry to develop new materials.
New exchange-correlation functionals
In order to enable the correct description of band gaps for insulating condensed matter systems we would like to improve the currently implemented exchange-correlation functionals in density functional theory. One way of improving the band gaps is by implementing a correction for the self-interaction in existing functionals. We wish to perform such an implementation in our state-of-the-art real-space projector augmented wave code.
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