3 ms·
There are linear scaling DFT codes but they’re not available under open source licensing, only a strange license: https://onetep.org/ https://onetep.org/
by rpep 3y ago
There are linear scaling DFT codes but they’re not available under open source licensing, only a strange license:
https://onetep.org/ https://onetep.org/
- marcosdumay 3y agoWhat the fuck? Linear scaling DFT is something way more impactful than room-temperature superconductors. What's next? "Hey, I've used my FTL spaceship to verify the material at those friendly alien's library"? The fact that there has been no Nobel prize and we didn't spend a week around the web arguing "yes, it works!", "no, didn't work for me", "yes, I verified it!" highly implies that the site is trying to say something different than what we are understanding.
- tired_and_awake 3y agoI'm not intimately familiar with it, just guessing this is some orbital free method that theyve refined. Nothing new, just another approximation that cant model some effects.
- justinclift 3y agoPoking around the website, it seems to be owned by Dassault Systems and available for commercial licensing as part of their "Biovia Material Studio" product. PDF flyer about it here: https://www.3ds.com/fileadmin/PRODUCTS-SERVICES/BIOVIA/PDF/biovia-material-studio-onetep.pdf https://www.3ds.com/fileadmin/PRODUCTS-SERVICES/BIOVIA/PDF/b...