We are looking for a talented and motivated Postdoctoral Research Fellow to join the Australian arm of the General Atomic and Molecular Electronic Structure System (GAMESS) Exascale Computing Project (ECP). The Postdoctoral Research Fellow will be based at the Australian National University in the High-Performance Computing are (Computer Science) and join the Barca group (www.gbarca.com), focussing on the development of novel exascale computing algorithms for application in computational chemistry.

The ECP GAMESS project focuses on rendering components of the GAMESS computational chemistry software package able to efficiently exploit the massive parallelism offered by exascale supercomputers. The main goal of the ensuing software will be to deliver breakthrough modelling solutions for the design of new generation heterogeneous catalysts, with huge potential impact on the energy and materials sectors. 

The Postdoc will join the ECP GAMESS team to conduct leading-edge research on the development and optimization of computational chemistry algorithms for the most powerful supercomputers in the word. This will involve close cooperation with the Iowa State University/Ames Lab, the Oak Ridge Lab and the Argonne Lab teams, as well as with vendors such as AMD, NVIDIA and Intel.

This is an unparalleled opportunity for a top researcher to engage with world’s leading research in high-performance computing and computational chemistry.

The position is for a fixed term of 24 months, with the opportunity to be extended.

For further information about this opportunity, please refer to the official advertisement on the ANU website https://jobs.anu.edu.au/cw/en/job/538247/research-fellow or - if you meet at least the essential requirements below - email Dr. Barca. 

Note that in order to apply for this position you must follow procedures and instructions provided on the official ANU advert https://jobs.anu.edu.au/cw/en/job/538247/research-fellow.

Among your duties will be:

• To conduct leading-edge research in high-performance computing with a view to publishing original and innovative results in internationally refereed journals, present research at academic seminar and international conferences, and collaborate with other researchers at a national and international level.
• To develop high-performance computational chemistry algorithms for distributed supercomputing systems featuring thousands of accelerators, with a focus on GPU-based platforms.
• To develop and optimize implementations of the above-mentioned algorithms using a range of high-performance computing programming languages, with a focus on C, C++, CUDA, HIP, MPI, DPC++ and OpenMP.
• To provide regular written and verbal reports as directed by the supervisor.
• To maintain research confidentiality and conform to all requirements for the protection of intellectual property.
• To be a positive, willing, contributing and adaptable member of the team at all times.

What we require:

• Essential
  • A PhD qualification in a relevant professional area, that is Computer Science, Computation Chemistry, Computational Physics, Computational Mathematics or related disciplines.
  • Evidence of excellent programming skills in C/C++, CUDA, MPI and OpenMP and/or other GPU programming models.
  • Evidence of exhaustive experience in HPC software environment, including but not limited to compiler, debugging, and profiler toolchains.
  • Evidence of good knowledge of algorithm design and numerical optimization methods, preferably with knowledge of quantum chemistry computational methods and algorithm.
  • Excellent mathematics and problem-solving skills.
  • Excellent written and oral communication skills (English).
  • Ability to adapt and respond to changes quickly.
  • Being very driven, self-motivated and an independent thinker, with enthusiasm to achieve the research goals.
• Desirable
  • Good knowledge and/or experience in Quantum Chemistry and related computational methods.
  • Being based in Australia or New Zealand at the time of application.