I'm trying to simulate some exotic electronic structures in an effort to give an exact number to the available degrees of freedom (entropy and information content) of a block of matter. I also need access to not just regular thermal entropy, but need to observe the time-dependence of entanglement entropy breakdown throughout the solid. (or liquid or gas or...whatever)
I have found software out there which does some decent simulation for materials science (VASP, the Schrodinger suite, many of the tools on Nanohub) but I'm kinda stuck for something like this. I may have to just do it all by hand, which is not the end of the world, but I would like to be able to take solutions I DO get and plot them to assure myself that my math is correct.
Ideally I want to be able to set up a unit cell and some environmental conditions such as pulsed input, to observe the time-dependent solution of the many-body Schrödinger equation. Eventually I aim to use some CFT/AdS correspondence principles to find exotic structures before finding the environmental conditions necessary for them (electronic structure -> mass-periodic structure of elemental constituents -> unit cell -> simulation) so not just anything will work.
Is there anything out there that's capable of this level of simulation, or will I have to start writing something myself? I understand this is going to be extremely computationally intensive, so something that can utilize a GPU would be best...
Very Interesting question, similar to my case. Could you check one of the spesial journal in .... (lets me check first....)
Hey Zol! Um. Have you had a chance to find the article you may have been searching for? I have come up with a way of visualizing the spread of entanglement entropy through matter by analyzing intermolecular bonds & phonon mechanics, but much of how phonons themselves will propagate is based on the electron band structure, which is in turn based on the entanglement entropy of the whole system.
Consider a superconductor throughout its critical point; as the electrons pair up, all of a sudden they're flying all over the place, carrying entanglement across the entire material. In such an entangled state, the quantum state of one electron is highly correlated with that of the rest of the material - hence Josephson Junctions.
There needs to be a way to analyze entanglement entropy in various substances to see how it affects the structure of the material. From there, with some understanding of how it does so, EE might be applied to other systems to simplify simulation? idunno :S
Well, I haven't found much out for that yet, but I did find this paper:
http://arxiv.org/abs/1401.5387
which talks specifically about the propagation speed of entanglement through quasiparticles (magnons), and its relation to the Lieb-Robinson bounds. They mention the future applications of this to materials science, and potentially introducing spin-excitation absorbers or reflectors, which is exactly what I'm hoping to research! :)
There is a modelling school on CRYSTAL14 in Regensburg
www.crystal.unito.it
Greetings,
Richard
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