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NESSIE is a modern first-principle calculation software that can adequately address the need for ever-higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, as well as pioneer the fundamental study of quantum many-body effects in a large number of emerging nanomaterials.
NESSIE is an electronic structure code that uses a real-space FEM discretization and domain-decomposition (DD) to perform all-electron ground-state DFT and real-time excited-state TDDFT calculations. The code is written to take advantage of multilevel parallelisms of the FEAST eigenvalue solver to target systems containing many distributed-memory compute nodes. The real space mesh is generated using the software tetgen.
Features
- Accurate large-scale, full-core potential (all-electrons) DFT ground-state calculations from atoms to nanostructures (up to 1000's of atoms)
- Computational spectroscopy using TDDFT real-time propagation, allowing the study of many-body effects (TDDFT functionality will be added in the next release).
- Massively parallel implementation on modern high-end computing platforms (3 levels of MPI) using state-of-the-art parallel algorithms/solvers (FEAST/SPIKE).
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