Supercomputers in materials science: First-principles simulation of large molecules

Matter is composed of large numbers of atoms, and its physical properties are determined by the nature of the complex forces between atoms and electrons. Theoreticians use quantum mechanics to calculate the forces between atoms and the behaviour of electrons in atoms. Specifically, the so-called first-principles simulation based on quantum mechanics is a powerful technique widely used to elucidate diverse properties of matter and materials on the atomic scale. However, the size of the systems modelled with conventional first-principles simulations is limited to those of only a few hundred atoms in most cases because the complexity and scale of simulations increases as the number of atoms becomes larger. Now, a research team led by Tsuyoshi Miyazaki at the NIMS-International Center for Materials Nanoarchitectonics (MANA) and David Bowler, University College London, London Centre for Nanotechnology, has successfully developed a highly efficient, large-scale first-principles simulation method for simulating very large systems containing a 100-fold larger number of atoms compared with conventional methods. This method provides the means of performing atomic and electron scale simulation of biological molecules and complex matter including nanostructured materials for which conventional methods cannot not be utilized. The research team has been pursuing the development...