Density Functional Theory (DFT) for unusual electronic structures

5 minute read

This is one of two research projects focusing on density functional theory. The University of Melbourne is the home institution for this project. To view the KU Leuven-based partner project, click here.

Noncovalent interactions between molecules or different parts of the same molecule control molecular and biomolecular structures, their stability and chemical reactivity. Theoretical and Computational Quantum Chemistry has made significant advances over the last 15 years in the field of noncovalent interactions for electronic ground states and has improved its applicability and reliability for joint computational-experimental studies. However, no such progress has been made in the field of electronic excited states. The latter arise from the interaction of electrons with light and are important in applications related to, for instance, energy harvesting, storage, or photochemical reactions. This project aims to close this gap in the computational chemist's toolbox and to improve future applications in this field.  The PhD candidate working on this project will acquire in-depth knowledge in the two major methodologies in quantum chemistry: Density Functional Theory and Wave Function Theory. In addition, programming skills will be acquired and applied to conduct developmental work with two major quantum-chemical software packages.

Project goals

  1. Develop and implement a new DFT dispersion correction for excited states and to test its accuracy against high-level wave function data.
  1. Unravel and quantify noncovalent interactions in excited states followed by the development and implementation of a new method that can tackle such interactions.

Supervision team

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 A/Prof Thomas Christian Jagau about non-Hermitian quantum chemistry and the expertise of Dr Lars Goerigk about TD-DFT. A/Prof 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, A/Prof 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 the University of Melbourne with a minimum 12-month stay at the KU Leuven.

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


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

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