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

Journal Article · 01 January 2022 · Computing in Science and Engineering

DOI:https://doi.org/10.1109/mcse.2022.3141714· OSTI ID:1982875

Smith, Matthew ^[1]; ^[1]; ^[2]

Not provided.

Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

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

References (4)

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
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
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

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

Journal Article · 2022 · Computing in Science and Engineering · OSTI ID:1854977

Smith, Matthew; Tamerus, Arjen; Hasnip, Phil

Conference · 2023 · OSTI ID:2301616

Sfiligoi, Igor; Belli, Emily A.; Candy, Jeff; +1 more

Computer Science