Density Functional Theory (DFT) for unusual electronic structures


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This is one of two research projects focusing on density functional theory. KU Leuven is the home institution for this project. View the Melbourne-based partner project.

The emission of an Auger electron is the predominant relaxation mechanism of core-vacant states in molecules composed of light nuclei and thus of great importance to all settings that involve ionizing radiation such as X rays. Auger decay is a non-radiative process in which one valence electron fills the core vacancy while a second valence electron is emitted into the ionization continuum. Because of this coupling to the continuum, core-vacant states represent electronic resonances that can be tackled with standard quantum-chemical methods only if they are approximated as bound states, meaning that Auger decay is neglected. In recent years, several theoretical methods based on non-Hermitian quantum mechanics have been suggested for modelling Auger decay but these approaches remain limited to small systems. The aim of the present project is to combine non-Hermitian quantum mechanics with time-dependent density functional theory (TD-DFT) in order to treat Auger decay in complex systems comprising up to 100 atoms. The PhD candidate working on it will acquire in-depth knowledge of TD-DFT and non-Hermitian quantum mechanics and will get acquainted with programming in a major quantum-chemical software package.

Project goals

  1. Develop a non-Hermitian time-dependent Density Functional Theory (TD-DFT) method suitable for the treatment of Auger decay and to apply it to corevacant states in complex systems such as solvated molecules, hydrogen-bonded complexes and, in particular, biomolecules.
  2. Investigate non-local processes such as intermolecular Coulombic decay (ICD) with the same new TD-DFT method.

Supervision team

KU Leuven: Associate Professor Thomas Christian Jagau

The University of Melbourne: Dr Lars Goerigk

*Click on the researcher's name above to learn more about their publication and grant successes.

Who we are looking for

We are seeking a PhD candidate with the following skills:

  • Demonstrated experience in the field of chemistry or molecular physics.
  • Basic knowledge in quantum chemistry (undergraduate lectures and/or small research projects).
  • Basic undergraduate knowledge in maths (e.g. first-year linear algebra).
  • Demonstrated experience with scientific computation.
  • Demonstrated ability to work independently and as part of a team.
  • Demonstrated time and project management skills.
  • Demonstrated ability to write research reports or other publications to a publishable standard (even if not published to date).
  • Excellent written and oral communication skills.
  • Demonstrated problem-solving abilities.
  • Preferred (but can be acquired): knowledge in scripting and/or programming.

Further details

The PhD candidate will benefit from the combined expertise of the project supervisors, and the embedding into two research environments.

The project combines the expertise of Associate Professor Thomas Christian Jagau about non-Hermitian quantum chemistry and the expertise of Dr Lars Goerigk about TD-DFT. Associate Professor Jagau’s research group focuses on the development of quantum-chemical methods, in particular for unbound states/electronic resonances. While in earlier years the focus was on highly accurate coupled-cluster (CC) theory, recently the focus has shifted to the treatment of unbound electrons in larger systems. Recent developments from the research group have become part of Q-Chem, one of the worldwide leading quantum chemistry packages.

Given this expertise, Associate Professor Jagau will contribute to the theory of unbound electrons and the Q-Chem code. Dr Goerigk ’s group specialises in Theoretical Quantum Chemistry with a main emphasis being on developing and testing Density Functional Theory (DFT) methods. DFT is a major, Nobel-Prize winning methodology in Computational Chemistry and Condensed Matter Physics and widely applied. The group are also co-developers for ORCA, a major quantum-chemistry package, which is free for academics.This PhD project will be based at KU Leuven with a minimum 12-month stay at the University of Melbourne.

This PhD project will be based at KU Leuven with a minimum 12-month stay at the University of Melbourne.

The candidate will be enrolled in the PhD program at the Department of Chemistry at KU Leuven, and in the PhD program at the Department of Chemistry at the University of Melbourne.

To apply for this joint PhD opportunity, and to view the entry requirements, visit How to apply.

First published on 2 February 2022.

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