Earlier quoted context omitted.
Thanks a lot!
If you prefer python, tenpy is quite nice for tensor networks as well.
Thanks! I am kind of stuck in Python, or at least stuck outside of Julia.
Quantum dynamics on your laptop? New technique moves us closer
11–17 of 17 posts
Re: Quantum dynamics on your laptop? New technique moves us closer
#12I'm very interested in this class of approximations on consumer hardware from a different perspective: Simulating (simple) biological systems and organic molecules. Background: I'm building out the rust structural bio OSS ecosystem, and a GUI/3D CAD-style visualizer. It has molecular dynamics integrated tightly, and is designed to "just work" without fuss, setup, or errors.
The problem: It is reliant on atom-centered partial charge, and pre-calculated parameters for its Newtonian forces. These are available for a set of 30k or so organic molecules, and most protein, lipid, and nucleic acid configurations. The problems: Making it work for arbitrary systems, and doing better than these specifically-tuned models. I want the general case, and it to work in a no-fuss way.
I am now looking into the TWA, and am interested in this class of approximation in general. I have the UI and traditional MD system mostly ready; getting ready to tackle this problem. This is a much simpler setup than the ones physicists are interested, and that the article covers, since we can focus on stable covalent-bonded systems of atoms.
Re: Quantum dynamics on your laptop? New technique moves us closer
#13Reading their paper, it does seem like this method is significantly simpler than using something like MPS, my main concern is the practical coupling regime for which this method works, I would imagine that it would fail closer to critical points in theories with phase transitions?
I'm curious, are any quantum simulators accessible to sort of hobbyists? I have a background in solid state physics from coursework, but I've never really used QM for almost anything outside of school.
Try ORCA and GROMACS. Accessible as you can DL them and there are lots of docs. But very high learning curve, and not graphical on their own.
Re: Quantum dynamics on your laptop? New technique moves us closer
#14I'm very interested in this class of approximations on consumer hardware from a different perspective: Simulating (simple) biological systems and organic molecules. Background: I'm building out the rust structural bio OSS ecosystem, and a GUI/3D CAD-style visualizer. It has molecular dynamics integrated tightly, and is designed to "just work" without fuss, setup, or errors. The problem: It is reliant on atom-centered…
That's Daedalus is it? Went to look up how your project is doing, and had to go through github stars - might be worth putting a link to it in your HN profile? Assuming you don't mind making that link explicit :)
Re: Quantum dynamics on your laptop? New technique moves us closer
#15I'm very interested in this class of approximations on consumer hardware from a different perspective: Simulating (simple) biological systems and organic molecules. Background: I'm building out the rust structural bio OSS ecosystem, and a GUI/3D CAD-style visualizer. It has molecular dynamics integrated tightly, and is designed to "just work" without fuss, setup, or errors. The problem: It is reliant on atom-centered…
That's Daedalus is it? Went to look up how your project is doing, and had to go through github stars - might be worth putting a link to it in your HN profile? Assuming you don't mind making that link explicit :)
Yep! it's a grind. Good call on the profile!
Re: Quantum dynamics on your laptop? New technique moves us closer
#16Earlier quoted context omitted.
I'm curious, are any quantum simulators accessible to sort of hobbyists? I have a background in solid state physics from coursework, but I've never really used QM for almost anything outside of school.
Try ORCA and GROMACS. Accessible as you can DL them and there are lots of docs. But very high learning curve, and not graphical on their own.
Thanks a lot.
Re: Quantum dynamics on your laptop? New technique moves us closer
#17Earlier quoted context omitted.
I'm curious, are any quantum simulators accessible to sort of hobbyists? I have a background in solid state physics from coursework, but I've never really used QM for almost anything outside of school.
Not perfectly answering your request, but did you look at https://github.com/topics/quantum-computing?o=desc&s=updated
I haven't, thanks.