[Cite as http://purl.org/au-research/grants/arc/LP0347178]
Researchers Dr AP Rendell; Dr PE Strazdins; Dr MJ Frisch; Dr GW Trucks; Dr I Sharapov
Brief description We propose to develop software tools and methods that are appropriate for current and future generations of large scale shared memory computer systems. Our purpose is to enable a more productive utilization of these architectures for scientific computation. We will focus on algorithms for solving differential equations appropriate to quantum chemistry. In particular an exciting new class of methods whose computational cost scales linearly with system size. Our goal is to develop scalable parallel implementations of these methods. If realized this will revolutionize computation, enabling first principles calculations on truly nanoscale systems, such as enzymes and molecular electronic devices.
Funding Amount $498,000
Funding Scheme Linkage Projects