New advances in chemistry and materials science with CPMD and parallel computing

DOI10.1016/S0167-8191(00)00014-4zbMath0947.68589OpenAlexW1997654021MaRDI QIDQ1575565

Alessandro Curioni, Wanda Andreoni

Publication date: 21 August 2000

Published in: Parallel Computing (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/s0167-8191(00)00014-4

zbMATH Keywords

Molecular dynamicsAb initio methodsComputational chemistryComputational materials scienceElectronic structure

Mathematics Subject Classification ID

Modes of computation (nondeterministic, parallel, interactive, probabilistic, etc.) (68Q10) Computing methodologies and applications (68U99)

Related Items (4)

Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers ⋮ A multiscale molecular switch model ⋮ Simulating resistance switching in amorphous carbon ⋮ Numerical simulation of the resonant forbidden Bragg reflection in germanium

Uses Software

• CPMD

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