CPMD

CPMD is a well parallelized, plane wave/pseudopotential implementation of Denisty Functional Theory, developed especially for ab-inito molecular dynamics. It was developed at IBM Zurich Research Laboratory. (Source: http://www.psc.edu/)

Keywords for this software

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References in zbMATH (referenced in 12 articles )

Showing results 1 to 12 of 12.
Sorted by year (citations)

  1. Pal, Anirban; Agarwala, Abhishek; Raha, Soumyendu; Bhattacharya, Baidurya: Performance metrics in a hybrid MPI-OpenMP based molecular dynamics simulation with short-range interactions (2014) ioport
  2. Popov, A.M.; Shumkin, G.N.: Simulating resistance switching in amorphous carbon (2012)
  3. Oreshko, A.P.; Dmitrienko, V.E.; Ovchinnikova, E.N.: Numerical simulation of the resonant forbidden Bragg reflection in germanium (2011)
  4. Bull, J.Mark; Enright, James; Guo, Xu; Maynard, Chris; Reid, Fiona: Performance evaluation of mixed-mode OpenMP/MPI implementations (2010)
  5. Kačianauskas, Rimantas; Maknickas, Algirdas; Kačeniauskas, Arnas; Markauskas, Darius; Balevičius, Robertas: Parallel discrete element simulation of poly-dispersed granular material (2010)
  6. Popov, A.M.; Shumkin, G.N.: A multiscale molecular switch model (2010)
  7. Saad, Yousef; Chelikowsky, James R.; Shontz, Suzanne M.: Numerical methods for electronic structure calculations of materials (2010)
  8. Shellman, Spencer D.; Lewis, James P.; Glaesemann, Kurt R.; Sikorski, Krzysztof; Voth, Gregory A.: Massively parallel linear-scaling algorithm in an ab initio local-orbital total-energy method (2003)
  9. Gianturco, F.A.; Filippone, Francesco: Structure and dynamics of small protonated rare-gas clusters using quantum and classical methods (2002)
  10. Sebastiani, Daniel; Goward, Gillian; Schnell, Ingo; Parrinello, Michele: NMR chemical shifts in periodic systems from first principles (2002)
  11. Andreoni, W.; Curioni, A.: New advances in chemistry and materials science with CPMD and parallel computing (2000)
  12. Marx, Dominik; Tuckerman, Mark E.; Martyna, Glenn J.: Quantum dynamics via adiabatic ab initio centroid molecular dynamics (1999)