3 ms·
Disclaimer: this is not my area of expertise in the slightest. If we have the ability to computationally determine these things without any experimental data n
by pengaru 3y ago
Disclaimer: this is not my area of expertise in the slightest.
If we have the ability to computationally determine these things without any experimental data needed, and we know we're looking for a specific band structure, wouldn't we just do an automated search of possible chemistries to find everything producing said band structure?
Then just whittle down that list to the easiest to produce and most common materials for the first to test... what am I missing?
- enraged_camel 3y ago>> If we have the ability to computationally determine these things without any experimental data needed, and we know we're looking for a specific band structure, wouldn't we just do an automated search of possible chemistries to find everything producing said band structure? Isn't this a plot point in that one Star Trek movie (episode?) where they go back in time and program a current-day computer to do this? edit: OK, I misremembered. Was thinking of this: https://www.youtube.com/watch?v=LkqiDu1BQXY https://www.youtube.com/watch?v=LkqiDu1BQXY
- jacquesm 3y agoThe parameter space for such a search even with a limited number candidate materials is immense. You'd need to guide the search somehow, that band structure might be the one, or it may not be... and every candidate that you flag will have to be synthesized which may not be all that easy.
- 7373737373 3y agoSounds like a good challenge for (Open)AI
- fock 3y agothey are doing that likely. Google is doing XC-functionals and Alphafold. Facebook catalysts.
- callalex 3y agoWhat makes a language model well-suited to this task?
- 7373737373 3y agoI meant to say DeepMind