Efficient and Scalable Calculation of Complex Band
Structure Using Sakurai-Sugiura Method
SessionMaterials and Chemistry
Event Type
Paper
Applications
Effective Application of HPC
Scientific Computing
TimeWednesday, November 15th4:30pm -
5pm
Location402-403-404
DescriptionComplex band structures (CBSs) are useful to
characterize the static and dynamical electronic
properties of materials. Despite the intensive
developments, it is computationally demanding to
calculate CBSs for systems consisting of over several
hundred atoms. We propose an efficient and scalable
first-principles calculation method to obtain CBSs. The
basic idea is to express the Kohn-Sham equation of the
real-space grid scheme as a quadratic eigenvalue problem
and compute only the solutions which are necessary to
construct the CBS by Sakurai-Sugiura method. The serial
performance of the proposed method shows a significant
advantage in both runtime and memory usage compared to
the conventional method. Furthermore, owing to the
hierarchical parallelism in Sakurai-Sugiura method, we
can achieve an excellent scalability in the CBS
calculation of a boron and nitrogen doped carbon
nanotube consisting of more than 10,000 atoms using
2,048 nodes of Oakforest-PACS.
Download PDF:
here
