CSIRO, Australia's national science agency, and the CSC (Chinese Scholarship Council) are currently offering positions for Chinese PhD students (PhDs) and Senior Visiting Scientists (Scholars) to work in Australia.

Among many projects on offer, this project is focused on Developing basis-sets and pseudopotentials for quantum Monte Carlo calculations, and is open to PhD students only.

Using high-accuracy Quantum Monte Carlo (QMC) methods to study heavy molecular systems requires the availability of single-particle basis-sets and pseudopotentials. This project will develop new QMC-focussed basis-sets and pseudopotentials for every element in the periodic table, greatly extending the possible applications. They will be generated in Gaussian format, so they can also be used in major quantum chemistry packages, e.g. Gaussian, GAMESS etc.

More specifically, tasks include:

• Perform high-level quantum chemistry calculations including coupled-cluster, density functional [DFT], and QMC on parallel supercomputers.
• Write software tools to perform numerical fitting.
• Fitting basis sets and pseudopotentials.
• Documenting results.
• Reviewing literature and drafting manuscripts, etc.

To be competitive you will have some experience using quantum chemistry codes, e.g. Gaussian, GAMESS, NWChem.  Experience using Linux command-line computing environments, and some programming/scripting experience.

The project will enable the student to develop their skills in areas including programming, numerical methods, and quantum chemistry. Their work will be widely used in practice. They will co-author high-impact publications based on their results, and gain exposure to many new ideas from a vibrant research team.

This scholarships includes international airfares and living allowances for 12-24 months for nominated PhD students; as well as “operational costs” such as access to computers, office, lab space etc.  All fees will be covered by the home institution.

The process for selection involves nominations from CSIRO and the home institution in China, but begins by contacting the project leader, Manolo Per ([email protected]) for more information.