Timeline for What is the largest material that has been studied using density functional theory?
Current License: CC BY-SA 4.0
9 events
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| Jun 1, 2020 at 17:53 | history | edited | Susi Lehtola | CC BY-SA 4.0 |
Spelling of Neese
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| Jun 1, 2020 at 16:59 | history | edited | Nike Dattani - No Free Time | CC BY-SA 4.0 |
added 2 characters in body
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| May 2, 2020 at 4:17 | comment | added | Paulie Bao | As for me, simulating spectroscopy (agree accurately with experimental measurements) is one of the important applications. Spectroscopy is one of the few limited ways that people could probe the microscopic (quantum) world. | |
| May 2, 2020 at 0:45 | comment | added | Nike Dattani - No Free Time | You may consider putting in your question then, that you are looking for 1,000,000+ atom simulations. Otherwise there is just one answer, whereas I do very much like these types of multi-answer questions that attract a wealth of knowledge. I was almost going to not answer at all because Geoff's reference had 2 million, but I decided to answer anyway. How accurate is the 2 million simulation anyway? But I do agree with you: "who doesn't like to see the bar raised even just for the sake of it?" some people do not like it, but I certainly love to see these world record simulations! | |
| May 2, 2020 at 0:41 | comment | added | Andrew Rosen | Thanks for this great example @NikeDattani! I agree that my question is really along the lines of "quantum mechanical weightlifting", but who doesn't like to see the bar being raised just for the sake of raising it every now and then? If anyone has other answers, even if 'only' a million atoms, I'd love to hear about them! Hopefully they're useful for something too... | |
| May 2, 2020 at 0:32 | comment | added | Peter Morgan | That's amazing Nike. | |
| May 2, 2020 at 0:11 | comment | added | Nike Dattani - No Free Time | Precisely. This is the reason why my preferred criteria would include that the calculation is also useful for some experiment (for example). I did see that the caption to one of the figures said that slightly over a million atoms were included in that simulation. I thought it was worth mentioning though since others under 2 million were also mentioned and this was the study of an entire virus :) | |
| May 2, 2020 at 0:06 | comment | added | Geoff Hutchison | It was a nice paper, but to be technical, it was 'only' slightly over a million. Neese is correct that the 2 million record could certainly be broken with more hardware - the question would be on what one would learn. | |
| May 2, 2020 at 0:01 | history | answered | Nike Dattani - No Free Time | CC BY-SA 4.0 |