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
References in zbMATH (referenced in 12 articles )
Showing results 1 to 12 of 12.
Sorted by year (- 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
- Popov, A. M.; Shumkin, G. N.: Simulating resistance switching in amorphous carbon (2012)
- Oreshko, A. P.; Dmitrienko, V. E.; Ovchinnikova, E. N.: Numerical simulation of the resonant forbidden Bragg reflection in germanium (2011)
- Bull, J. Mark; Enright, James; Guo, Xu; Maynard, Chris; Reid, Fiona: Performance evaluation of mixed-mode OpenMP/MPI implementations (2010)
- Kačianauskas, Rimantas; Maknickas, Algirdas; Kačeniauskas, Arnas; Markauskas, Darius; Balevičius, Robertas: Parallel discrete element simulation of poly-dispersed granular material (2010)
- Popov, A. M.; Shumkin, G. N.: A multiscale molecular switch model (2010)
- Saad, Yousef; Chelikowsky, James R.; Shontz, Suzanne M.: Numerical methods for electronic structure calculations of materials (2010)
- 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)
- Gianturco, F. A.; Filippone, Francesco: Structure and dynamics of small protonated rare-gas clusters using quantum and classical methods (2002)
- Sebastiani, Daniel; Goward, Gillian; Schnell, Ingo; Parrinello, Michele: NMR chemical shifts in periodic systems from first principles (2002)
- Andreoni, W.; Curioni, A.: New advances in chemistry and materials science with CPMD and parallel computing (2000)
- Marx, Dominik; Tuckerman, Mark E.; Martyna, Glenn J.: Quantum dynamics via adiabatic ab initio centroid molecular dynamics (1999)