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Ph.D. position on one-body reduced density matri ... (No replies)
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We are looking for an enthusiastic candidate for a Ph.D. position in Theoretical Chemistry at the Vrije Universiteit Amsterdam. You will be working in our multidisciplinary research group with chemists, physicists and mathematicians. As a new electronic structure method you will focus on focus the development of one-body reduced density matrix functional theory both numerically and theoretically.
Density Functional Theory (DFT) is the main workhorse for electronic structure calculations on molecules and solids, due to its low computational cost. DFT does a very good job on simple weakly correlated systems, but fails dramatically for strongly correlated systems. The most simple example is the breaking of a chemical bond, but also the description of delocalised excitations are often disastrous.
Instead of constructing a more complex approximate density functional, our group uses a relatively new framework: one-body reduced density matrix (1RDM) functional theory. The idea is not to use only the density as a basic variable, but the full 1RDM. The 1RDM is an extension of the density which allows one to calculate the kinetic energy exactly, which means that no Kohn-Sham system or coupling constant integration is needed anymore. Also the inclusion of the vector potential becomes straightforward. More importantly, the eigenvalues of the 1RDM provide important indicators for strong correlation effects and indeed, chemical bonds can be dissociated, bond breaking excitation energies can be well described and even Mott insulator transitions and the fractional quantum Hall systems seem to be in reach.
The project aims to construct improved optimisation algorithms for the ground state energy minimisation (cf. SCF procedure in Kohn-Sham DFT or Hartree-Fock) and also to advance on more fundamental aspects to improve the approximate functionals. The appointment is for 4 years. Requirements for the position are a Master in Physics or Chemistry with a strong affinity for theory/computation/mathematics, or Mathematics with a strong affinity for natural sciences. The position is available immediately and will be open till a suitable candidate is found. If you are interested, you can apply via workingat.vu.nl.
Klaas Giesbertz