Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: Design, analysis, and scalability test of parallel algorithms

DOI10.1016/S0010-4655(01)00247-8zbMath0989.81635MaRDI QIDQ5953491

Aiichiro Nakano, Fuyuki Shimojo, Priya Vashishta, Rajiv K. Kalia

Publication date: 24 January 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

zbMATH Keywords

110,592-atom gallium arsenide systemlinear-scaling DFT algorithmlocalized orbitalsparallelization schemes

Mathematics Subject Classification ID

Statistical mechanics of semiconductors (82D37) Computational methods for problems pertaining to quantum theory (81-08) Many-body theory; quantum Hall effect (81V70)

Related Items (2)

SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems ⋮ SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters

Cites Work

• Unnamed Item
• Length-scale ill conditioning in linear-scaling DFT
• Exploiting multiple levels of parallelism in molecular dynamics based calculations via modern techniques and software paradigms on distributed memory computers
• A parallel and modular deformable cell Car-Parrinello code
• Multi-Level Adaptive Solutions to Boundary-Value Problems

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