deMon-Nano

Web page : http://demon-nano.ups-tlse.fr

deMon-Nano is the Density Functional Tight Binding (DFTB) fork of the DFT code deMon.

People involved at LCPQ

  • Jérôme Cuny
  • Léo Dontot
  • Antonio Gamboa
  • Christophe Iftner
  • Kseniia Korchagina
  • Luiz Fernando Oliveira
  • Mathias Rapacioli
  • Anthony Scemama
  • Aude Simon

A Sparse SCF algorithm and its parallel implementation: Application to DFTB

A. Scemama, N. Renon, M. Rapacioli, Journal of Chemical Theory and Computation, 10(6), pp 2344–2354, 2014

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