This presentation provides a very high level software overview of NEMO3D. The items discussed are:
- Modeling Agenda and Motivation
- Tight-Binding Motivation and basic formula expressions
- Tight binding representation of strainSoftware structure
- NEMO3D algorithm flow
- NEMO3D parallelization scheme – original 1D spatial decomposition
- NEMO3D scaling on parallel computes from the year 2000 til 2007
- New 1D, 2D, and 3D spatial decomposition scheme and parallel performance
- 52 million atom simulation demonstration
- Convey a broad overview of the NEMO3D simulation engine.
- Student shall learn about the algorithmic coponents of geometry construction, atom position computaion, and electronic structure calculation.
- Student shall learn the need and usefulness of parallel computers to solve the NEMO3D problems.
- Student shall learn a demonstration of a software capability and validation.
Università di Pisa, Pisa, Italy