Dr Giuseppe Barca

I am a Lecturer of High-Performance Computing (HPC) in the School of Computing at the Australian National University (ANU). 

I hold a leadership role in large multi-institutional partnerships encompassing world-leading Australian and US universities, supercomputing facilities, and IT corporations. I am the leader of one of the Pawsey Centre for Extreme-scale Computing (PaCER) projects, a partner investigators for one of the Australasian Leadership Computing Grant, and the lead of GPU development for the GAMESS Exascale Computing Project.

In 2020 and 2021, using my algorithms on the fastest supercomputer on the planet, I broke the world record for the largest computational-driven chemical modellings of material structure, setting new standards in High-Performance Computing, and enabling the design of ground-breaking materials, catalysts, and drugs.

More information can be found on my group website.

 

Research

My passion is the development of high-performance algorithms and software artefacts that use cutting-edge HPC machines, such as exascale supercomputers, to push the boundaries of what is currently achievable in computational science.

My research agenda also focuses on devising transformative digital technologies that use HPC and AI to augment or replace R&D and manufacturing physical trial-and-error, minimizing time, costs and pollution of the entire lifecycle of industrial and research activities.

 

Current group members

Dr Andrew Gilbert, Research Adjunct

Fazeleh Kazemian, PhD student

Jorge Galvez-Vallejo, PhD student (co-supervised)

Melisa Alkan, PhD student (co-supervised)

Calum Snowdon, Honours student

Christopher Seidl, Honours student

Ryan Stocks, Teaching assistant

Obi Symons, project student

Yufan Xia, project student (co-supervised)

 

PhD and other projects under my supervision

I am always seeking talented students for Honours and PhD positions within my group. 

Concerning PhD positions, at the moment fully funded scholarships are available as well as top-up scholarships based on merit.

 

If you are interested in joining my group, please read the following guidelines to express your interest.

  1. First, familiarise either with the ANU requirements for Honours entry or with the ANU requirements for PhD/MPhil entry.
  2. If you are an ANU undergraduate or masters' student interested in HonoursI have various existing projects ideas in HPC and computational science: please refer to  student projects tab on this page to confirm your interest in my research. Projects are not limited to the ones listed on the student projects tab: As long as it aligns with my research directions, I am also happy for you to propose your own project. Therefore, email me to express your interest, including background information (e.g., courses taken, academic transcript, and programming skills) and a concise statement about the research that you would like to undertake.
  3. If you are a prospective PhD student: I expect you to have excellent programming and mathematical skills, preferably with some prior experience in scientific computation and/or HPC. You should have good English proficiency, strong programming skills in C/C++, some familiarity with MPI, OpenMP and/or CUDA, and with version control (GitHub or SVN). If you meet these requirements, email me to express your interest!
  4. How to apply for a PhD position: After reading paragraph 3, write your email with care, avoiding carelessness or obvious mistakes. Include in the email background information (e.g., courses taken, academic transcript, and programming skills) and a concise statement about your motivation to undertake a PhD under my supervision. Based on your email, I will decide whether we can proceed with an interview.

Postdoctoral openings

I am looking for a Postdoctoral Research Fellow to join my group in High-Performance Computing at ANU.

Please visit the job advert https://www.linkedin.com/jobs/view/2645647427/ on LinkedIn and/or email me for more information. 

 

 

I am the convener of the COMP3320/6464 course on High Performance Scientific Computation https://programsandcourses.anu.edu.au/2021/course/comp3320

My group works on the development of algorithms and software artefacts that leverage high-performance computing and AI and run on cutting-edge HPC machines, such as exascale supercomputers, to push the boundaries of what is currently achievable in computational science and innovation.

My ambition is to integrate HPC, Big Data, AI and the Internet of Things (IoT) with STEM to enable transformative digital technologies that can augment or replace physical trial-and-error involved in R&D and monitoring of manufacturing operations, accelerating and rendering cheaper and more sustainable the entire lifecycle of industrial and research activities.

Targeting the algorithms that underpin computational science software, the research in my group impacts a broad spectrum of application areas. Current application foci include artificial intelligence and machine learning, computational chemistry, material science, bioinformatics and applied mathematics.

Please refer to the Student projects section or to the group website (www.gbarca.com) for more information on research projects and current openings.

  • G. M. J. Barca, J. L. Galvez Vallejo, M. Alkan, D. Poole, R. Stocks, A. P. Rendell, and M. S. Gordon, Enabling large-scale correlated electronic structure calculations: scaling the RI-MP2 method on Summit2021 SC21: International Conference for High Performance Computing, Networking, Storage and Analysis (SC), accepted

  • G. M. J. Barca, J. L. Galvez Vallejo, D. PooleA. P. Rendell, and M. S. Gordon, A High-Performance GPU-Accelerated Fock Build AlgorithmJournal of Chemical Theory and Computation, 2020, 16, 12, 7232-7238. 

  • G. M. J. Barca,  D. Poole, J. L. Galvez Vallejo, M. Alkan, C. Bertoni, A. P. Rendell, and M. S. Gordon, Scaling the Hartree-Fock Matrix Build on Summit ,in 2020 SC20: International Conference for High Performance Computing, Networking, Storage and Analysis (SC), Atlanta, GA, US, 2020 pp. 1141-1154.

  • M. S. Gordon, G. M. J. Barca, S. S. Leang,  D. Poole, A. P. Rendell, J. L. Galvez Vallejo and B. Westheimer, Novel Computer Architectures and Quantum ChemistryJournal of Physical Chemistry A, 2020, 124, 23, 4557-4582. Obtained the journal cover

  • Giuseppe M. J. Barca, C. Bertoni, L. Carrington, D. Datta, [...], and Mark S. Gordon, Recent developments in the general atomic and molecular electronic structure systemJournal of Chemical Physics, 2020, 152, 154102.
  • Giuseppe M. J. Barca, Simon C. McKenzie, Nathaniel Bloomfield, Andrew T. B. Gilbert, and Peter M. W. Gill, Q-MP2-OS: Møller–Plesset Correlation Energy by QuadratureJournal of Chemical Theory and Computation, 2020, 16, 3, 1568.

  • Simon C. McKenzie, Evgeny Epifanovsky, Giuseppe M. J. Barca, Andrew T. B. Gilbert, and Peter M. W. Gill, Efficient Method for Calculating Effective Core Potential IntegralsThe Journal of Physical Chemistry A, 2018, 122, 3066-3075.

  • Giuseppe M. J. Barca, Andrew T. B. Gilbert, and Peter M. W. Gill, Simple Models for Difficult Electronic Excitations, Journal of Chemical Theory and Computation, 2018, 14, 1501-1509.

  • Giuseppe M. J. Barca, Andrew T. B. Gilbert, and Peter M. W. Gill, Excitation Number: Characterizing Multiply Excited StatesJournal of Chemical Theory and Computation, 2018, 14, 9-13.

  • Giuseppe M. J. Barca, and Pierre-Francois Loos, Three- and four-electron integrals involving Gaussian geminals: fundamental integrals, upper bounds, and recurrence relations, The Journal of Chemical Physics, 2017, 147, 024103.

  • Giuseppe M. J. Barca, and Pierre-Francois Loos, Recurrence Relations for Four-Electron Integrals Over Gaussian Basis FunctionsAdvances in Quantum Chemistry, 2018, 76, 147-165.

  • Giuseppe M. J. Barca, Pierre-Francois Loos, and Peter M. W. Gill, Many-Electron Integrals over Gaussian Basis Functions. I. Recurrence Relations for Three-Electron IntegralsJournal of Chemical Theory and Computation, 2016, 12, 1735-1740.

  • Giuseppe M. J. Barca, and Peter M. W. Gill, Two-Electron Integrals over Gaussian GeminalsJournal of Chemical Theory and Computation, 2016, 12, 4915-4924.

  • Gianpiero Pataro, Giuseppe M. J. Barca, Giorgio Donsi, and Giovanna Ferrari, On the modelling of electrochemical phenomena at the electrode-solution interface in a PEF treatment chamber: methodological approach to describe the phenomenon of metal releaseJournal of Food Engineering, 2015, 165, 34-44.

  • Gianpiero Pataro, Giuseppe M. J. Barca, Giorgio Donsi, and Giovanna Ferrari, On the modelling of the electrochemical phenomena at the electrode-solution interface of a PEF treatment chamber: effect of electrical parameters and chemical composition of model liquid foodJournal of Food Engineering, 2015, 165, 45-51.

  • Giuseppe M. J. Barca, Andrew T. B. Gilbert, and Peter M. W. Gill, Communication: Hartree-Fock description of excited states of H2The Journal of Chemical Physics, 2014, 141, 111104.

  • Gianpiero Pataro, Giuseppe M. J. Barca, Ricardo N. Pereira, Antonio A. Vicente, Jose A. Teixeira, and Giovanna Ferrari, Quantification of metal release from stainless steel electrodes during conventional and pulsed ohmic heatingInnovative Food Science & Emerging Technologies, 2014, 21, 66-73.

I regularly review for the Journal of Chemical Theory and Computation and for the Journal of Chemical Physics.

  • 2020 member of the ANU Merit Allocation Scheme (ANUMAS) committee for the allocation of computational resources at the National Computational Infrastructure (NCI).

  • 2021 member of the program commitee for IEEE International Workshop on Parallel and Distributed Scientific and Engineering Computing (PDSEC 2021)

Updated:  10 August 2021/Responsible Officer:  Head of School/Page Contact:  CECS Webmaster