Speakers

Workshop title: Running simulations with and fine tuning a universal neural network potential

Bio: Dr. Tim Duignan is currently a researcher at Orbital Materials, where he specializes in machine learning-accelerated molecular simulation to expedite the discovery and development of new materials. His expertise lies in using advanced computational techniques, including neural network potentials, to understand and predict the behavior of electrolyte solutions and interfacial phenomena.

Dr. Duignan completed his PhD at the Australian National University in 2015, where he focused on modeling and simulating ion-specific effects. Following his doctoral work, he held a postdoctoral position at the Pacific Northwest National Laboratory (PNNL) in Washington State, USA, where he worked extensively on quantum mechanical molecular dynamics simulations of electrolyte solutions. He then returned to Australia, where he received a DECRA Fellowship at the University of Queensland (UQ), further advancing the understanding of electrolyte interfaces and electrochemical energy storage. Prior to his current role, Dr. Duignan served as a lecturer in Applied Mathematics at Griffith University. 

Lecture title: Introduction to Hartree-Fock and Density Functional Theory

Bio: Professor Peter M. W. Gill received his BSc (1983) and MSc (1984) degrees from the University of Auckland and his PhD in 1988 from the Australian National University. He did postdoctoral work with John Pople at Carnegie Mellon University during 1988 - 1993. He accepted a lectureship at Massey University in 1993, a lectureship at the University of Cambridge in 1996, the inaugural chair of theoretical chemistry at the University of Nottingham in 1999, a professorship at the Australian National University in 2004 and, finally, the Schofield Chair in Theoretical Chemistry at the University of Sydney in 2019.  He was awarded the Dirac (1999) and Schrödinger (2011) medals of the World Association of Theoretical and Computational Chemists, the Pople (2005) and Fukui (2013) medals of the Asia-Pacific Association of Theoretical and Computational Chemists, and the David Craig Medal (2019) of The Australian Academy of Science.  He began writing the Q-Chem software package in 1992.

Workshop title: Introduction to High-performance Computing at NCI

Bio: Rika Kobayashi is a high-performance computational chemist and applied machine learning specialist at Australia's NCI Supercomputer Facility. Until 2020 she was part of the user support team responsible for installing, maintaining software packages and providing expert support, especially in computational chemistry, to Australian researchers and their international collaborators. 

Her background is in ab initio quantum chemistry having derived and implemented a coupled cluster gradient for her PhD under the supervision of Nicholas Handy at the University of Cambridge. Her expertise is in implementing novel quantum chemistry methodology, such as CCSD(T) into NWChem and CAM-B3LYP into the Gaussian suite of programs, and using them for research into novel applications. 

Workshop title: Predicting Crystal Growth from Solution via Intermolecular Interactions

Bio: Dr. Peter Spackman is a Research Fellow at Curtin University's School of Molecular and Life Sciences. With a background in computational and quantum chemistry, crystallography, and machine learning, his research focuses on the prediction of crystal growth, crystal structure prediction and intermolecular interactions. He is the developer of CrystalExplorer and the Open Computational Chemistry (OCC) software projects. He serves on the JCTC inaugural Early Career Board and chaired the Crystal Structure Prediction microsymposium at the 2023 IUCr congress.