[Research Highlights Vol.21] Supercomputing in materials science: First-principles simulations of large molecules

Magazine

Collection

Research Highlights

Creator

International Center for Materials Nanoarchitectonics (WPI-MANA)

Keyword

Density Functional Theory, First-principles calculations, Molecular Dynamics Simulations, Linear-scaling method or O(N) method, Computational Materials Science

Date published

2015-03-27

Updated at

2023-12-25 00:30:18 +0900