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Following the progress with Ticket #30307, we propose to add computational functionalities with tensors via the tensor train decomposition, which is an idea originally named Matrix Product States in…
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It would be useful to have on-site Coulomb corrections, such as the method of Dudarev et. al Phys. Rev. B 57, 1505. (Maybe this is already implemented and I just missed it?)
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- [ ] A tutorial on DeepChem dataloaders and how a DataLoader can be used to load in a new dataset
- [ ] A tutorial on deep microscopy, focusing on cell counting and cell segmentation
- [x] A tuto…
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## Theory
So the idea here is that when we do the partial trace with the situation when:
N_particles < N_subsys*(sps -1) (eq. 1)
The density matrix only has non-zero elements in the particle…
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KEYWORD=UDFT B3LYP BASIS=DEF2-SVP SCF=9999 DENSERMS=.0000010000 CUTOFF=.0000000100 GRADCUTOFF=.0000001000 BASISCUTOFF=.0000010000 CHARGE=0 MULT=2 GRADIENT EXTCHARGES
============== JOB CARD ====…
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I suggest adding the topic `density-functional-theory` in the About section, as explained at https://docs.github.com/en/repositories/managing-your-repositorys-settings-and-features/customizing-your-re…
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Hi all,
There might be a bug in ammonia_model, in its prediction of (3,3) flux : @keflavich,@jpinedaf
I was trying to fit NH3 (3,3) lines along with the (1,1) and (2,2) using the 'ammonia' fit…
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# Background
In JAX, transformations can be customized for user defined functions, for example customizing the JVP rule. This can be achieved via two ways
1. wrap your custom function as a primiti…
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I've been running into a few problems with dependencies (and I've also caused one... see: `drasil-code-base`) because I'm unsure of where code (primarily regarding 'printing') should be placed. I've a…