Speeding up plane-wave electronic-structure calculations using graphics-processing units

DOI10.1016/j.cpc.2011.03.010zbMath1259.82005OpenAlexW1990902319MaRDI QIDQ1943101

Bernhard Eck, Richard Dronskowski, Stefan Maintz

Publication date: 15 March 2013

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2011.03.010

zbMATH Keywords

plane wavesfast Fourier transformationdensity-functional theoryelectronic structurerectangular matrix multiplicationDavidson algorithmgraphics-processing unitVienna ab initio simulation package VASP

Mathematics Subject Classification ID

Related Items (6)

Graphics processing unit acceleration of the random phase approximation in the projector augmented wave method ⋮ Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines ⋮ AQUAgpusph, a new free 3D SPH solver accelerated with OpenCL ⋮ ELSI -- an open infrastructure for electronic structure solvers ⋮ GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions ⋮ DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization

Uses Software

• CUDA
• cuFFT
• VASP

Cites Work

• USPEX-evolutionary crystal structure prediction
• Quantum Monte Carlo on graphical processing units
• General purpose molecular dynamics simulations fully implemented on graphics processing units
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
• A new method for diagonalising large matrices

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