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 Designing and testing forcefields for molecular simulation, and is open to PhDs only.

In this project the student will be contributing to the development of software for constructing empirical potentials for use in molecular simulation.  The student’s role will be to investigate methods for fitting empirical potentials to organic liquid and polymer systems. 

More specifically, tasks include:

• Performing high-level quantum chemical calculations as a basis for fitting.
• Using machine learning methods to fit empirical potentials.
• Evaluating the quality of these fitted potentials
• Carrying out molecular simulations to validate and diagnose the performance of potentials in estimating properties such as viscosity.
• Contributing to the development of code to automate different fitting and validation tasks

To be competitive you will have a working understanding of computational chemistry, experience in variational/density functional theory quantum chemistry using programs such as Gaussian, GAMESS, VASP or SIESTA, and experience in molecular dynamics simulations using programs such as LAMMPS, GROMACS or NAMD. Programming experience (preferably in Python) and experience with high performance computing are also highly desirable

This project offers the opportunity to collaborate with leading Australian computational scientists, to gain valuable insight into the process of constructing and testing accurate empirical forcefields, and increase experience in molecular simulation using state of the art supercomputers (as well as publish results in quality peer reviewed journals).

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, Brad Wells ([email protected]) for more information.