Until now, the size of the systems modelled with established first-principles methods has generally been limited, due to time and complexity, to only a few hundred atoms. For the first time, this new method provides the means of performing atomic and electronic structure simulations on much larger systems, potentially uncovering a range of new and unknown properties.
The team used high performance computing to introduce a new technique, where the time required for the calculations increases linearly with the number of atoms, to perform first-principles dynamical simulations of systems comprising more than 30,000 atoms, 100 times larger than is usual with conventional methods. The technique has further been used to calculate properties of over 2 million atoms.
This advance will open up a range of possibilities for accurately studying complex matter, for example biomolecules in solution, and gaining a previously unattainable understanding of processes such as electron, water or ion transport or chemical reactions.