@misc{international2015a, title = {[Research Highlights Vol.21] Supercomputing in materials science: First-principles simulations of large molecules}, author = {International Center for Materials Nanoarchitectonics (WPI-MANA)}, publisher = {National Institute for Materials Science}, year = {2015-03-27}, keywords = {Density Functional Theory, First-principles calculations, Molecular Dynamics Simulations, Linear-scaling method or O(N) method, Computational Materials Science} }