Divide-and-conquer quantum mechanical material simulations with exascale supercomputers

• 作 者: Lin-Wang Wang
• 机 构: Materials Sciences Division, Lawrence Berkeley National Laboratory,
• 出 处: National Science Review
• 发表日期: 2014年04期
• 关键词: divide graphics scaling permission heterogeneous processors charging despite hav

Recent developments in large-scale materials science simulations,especially under the divide-and-conquer method,are reviewed.he pros and cons of the divide-and-conquer method are discussed.It is argued that the divide-and-conquer method,such as the linear-scaling 3D fragment method,is an ideal approach to take advantage of the heterogeneous architectures of modern-day supercomputers despite their relatively large prefactors among linear-scaling methods.Some developments in graphics processing unit(GPU)electronic structure calculations are also reviewed.he accelerators like GPU could be an essential part for the future exascale supercomputing.

Recent developments in large-scale materials science simulations, especially under the divide-and-conquer method, are reviewed. And pros and cons of the divide-and-conquer method are discussed. It is argued that the divide-and-conquer method, such as the linear-scaling 3D fragment method, is an ideal approach to take advantage of the heterogeneous architectures of modern-day supercomputers despite their relatively large prefactors among linear-scaling methods. Home developments in graphics processing units (GPU) electronic structure calculations are also reviewed.he accelerators like GPU could be an essential part for the future exascale supercomputing.