Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines

DOI10.1016/j.jcp.2013.05.005zbMath1349.65739OpenAlexW2040182267MaRDI QIDQ347926

Jiyun Fu, Xuebin Chi, Weile Jia, Lin-Wang Wang, Weiguo Gao, Zongyan Cao, Long Wang

Publication date: 5 December 2016

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2013.05.005

zbMATH Keywords

density functional theorymolecular dynamicselectronic structureGPUfirst-principlesplane wave pseudopotential

Mathematics Subject Classification ID

Numerical algorithms for specific classes of architectures (65Y10)

Related Items (3)

ELSI -- an open infrastructure for electronic structure solvers ⋮ GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions ⋮ KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set

Uses Software

• Qbox

Cites Work

• Speeding up plane-wave electronic-structure calculations using graphics-processing units
• Accelerated block preconditioned gradient method for large scale wave functions calculations in density functional theory
• Appendix: The Magma language

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