Portable Acceleration of Materials Modeling Software: CASTEP, GPUs, and OpenACC

Title: Portable Acceleration of Materials Modeling Software: CASTEP, GPUs, and OpenACC

Journal Article · Sat Jan 01 00:00:00 UTC 2022 · Computing in Science and Engineering

DOI: https://doi.org/10.1109/MCSE.2022.3141714 · OSTI ID:1854977

Smith, Matthew ^[1];

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Journal Information:: Computing in Science and Engineering, Journal Name: Computing in Science and Engineering Journal Issue: 1 Vol. 24; ISSN 1521-9615

Publisher:: Institute of Electrical and Electronics EngineersCopyright Statement

Density functional theory in the solid state Hasnip, Philip J.; Refson, Keith; Probert, Matt I. J. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011 https://doi.org/10.1098/rsta.2013.0270	journal	March 2014
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Density functional theory: Its origins, rise to prominence, and future Jones, R. O. Reviews of Modern Physics, Vol. 87, Issue 3 https://doi.org/10.1103/RevModPhys.87.897	journal	August 2015
First principles methods using CASTEP Clark, Stewart J.; Segall, Matthew D.; Pickard, Chris J. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 5/6 https://doi.org/10.1524/zkri.220.5.567.65075	journal	January 2005

Portable Acceleration of Materials Modeling Software: CASTEP, GPUs, and OpenACC

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