A parallel and modular deformable cell Car-Parrinello code

DOI10.1016/S0010-4655(99)00418-XzbMath1031.81506WikidataQ126537689 ScholiaQ126537689MaRDI QIDQ1961789

Carlo Cavazzoni, Guido L. Chiarotti

Publication date: 10 April 2000

Published in: Computer Physics Communications (Search for Journal in Brave)

zbMATH Keywords

fast Fourier transformsimulationsmolecular dynamicsmodular programmingCar-Parrinello algorithmmodular parallel code

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

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