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Updated: Jun 21, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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The NOMAD mini-apps: A suite of kernels from ab initio electronic structure codes enabling co-design in

Isidre Mas Magre1, Rogeli Grima Torres1, José María Cela Espín1

  • 1Barcelona Supercomputing Center (BSC), Plaça Eusebi Güell, 1-3, Barcelona, 08034, Spain.

Open Research Europe
|July 8, 2024
PubMed

Keywords:
Green's function methodsHigh-performance computingab initio calculationsco-designeigensolver libraryexascalematerials sciencemini-apps

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