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).

Project Samples

Project Activity

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License

BSD License

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NESSIE-CODE Web Site

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Additional Project Details

Operating Systems

Linux

Intended Audience

Engineering, Science/Research

User Interface

Console/Terminal

Programming Language

Fortran

Related Categories

Fortran Scientific Engineering, Fortran Chemistry Software, Fortran Physics Software

Registered

2022-04-21