we’re releasing REMAG, a derivative GPU first implementation of SIESTA that is purpose built for magnetic materials. we’ve seen ~111x speed ups for select compounds, and we hope that this inspires folks to bring other computing packages into the GPU era https://t.co/kEyfgPyj9A
my selfish hope is that people walk away from this post with a new respect for the power of fully in silico modeling and simulation
and this is what you can do with OLD software that kind of blows
For decades, researchers have sought materials that sort electrons by spin while their magnetism cancels.
In 3 days, 90+ Opus 5.5 agents helped us uncover two room-temperature magnetic semiconductor candidates in simulations: YBaMnFeO₅ and KV[Cr(CN)₆].
KV[Cr(CN)₆] was synthesized back in 1999. Its predicted ability to sort electrons by spin appears to have been hiding in plain sight for 27 years.
This is very exciting but is not the first room temp magnetic semiconductor system! See: EuO on Fe, (Fe,Ga)Sb, some of the doped TMDs. But I remain dogged that the future of computing will look more magnetic in the long run
SIESTA’s GPU path still uses ScaLAPACK and therefore dumps the ELPA kernel outputs back to ram, runs the CPU/ ScaLAPACK ops, and then moves everything back onto the GPU for the next ELPA op
what are we doing lmao