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Dr Giuseppe Barca

Lecturer
Research Area:
Hanna Neumann Blg 145, 4.16

» read more about Dr Giuseppe Barca

Dr Barca is a Lecturer in High-Performance Computing (HPC) in the Research School of Computer Science (RSCS) at the Australian National University (ANU). He also leads the GPU development for the GAMESS Exascale Computing Project.

Dr Barca holds a Bachelors' (summa cum laude) and a Masters' Degree (summa cum laude) in Chemical Engineering from the University of Salerno in Italy. His Masters' Degree was awarded with a Honor Mention to the academic career. Dr Barca obtained his PhD in Computational Quantum Chemistry from the ANU, working under the supervision of Prof. Peter Gill. His PhD focused on the development of new algorithms in computational chemistry. From 2017 to 2018, Dr Barca worked as a Postdoctoral Fellow in the Research School of Chemistry at the ANU on the development of massively parallel approaches in computational chemistry. In 2018, he took the role of Research Fellow in HPC at the RSCS under Prof. Alistair Rendell, and joined the GAMESS ECP group under Prof. Mark Gordon at the Iowa State University (Ames Lab). In 2020, Dr Barca started his independent career as a Lecturer in HPC at the RSCS.

Dr Barca's main research focus is the development of high-performance computational science algorithm for cutting-edge HPC systems, such as exascale supercomputers.

Dr Barca is a developer of both the Q-Chem and GAMESS quantum chemistry software packages. 

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

Our group works on the development of novel computational science algorithms designed for efficient execution on cutting-edge high-performance computing platforms. At the present moment, this includes, and is particularly relevant to, exascale systems. 

 

We are particularly interested in devising simulation solutions that enable to push the edge of what is currently possible in science and innovation.

 

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

 

Please refer to the Student projects section or to our website for more information on research projects and current openings. 

  • G. M. J. Barca, J. L. Galvez Vallejo, D. Poole, A. P. Rendell, and M. S. Gordon, A High-Performance GPU-Accelerated Fock Build Algorithm, Journal 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 Chemistry, Journal 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 system, Journal 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 Quadrature, Journal 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 Integrals, The 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 States, Journal 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 Functions, Advances 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 Integrals, Journal of Chemical Theory and Computation, 2016, 12, 1735-1740.

  • Giuseppe M. J. Barca, and Peter M. W. Gill, Two-Electron Integrals over Gaussian Geminals, Journal 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 release, Journal 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 food, Journal 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 H2, The 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 heating, Innovative Food Science & Emerging Technologies, 2014, 21, 66-73.

Dr Barca regularly reviews 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:  1 June 2019/Responsible Officer:  Head of School/Page Contact:  CECS Webmaster