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### Description
The feature contains SEI growth models based on the diffusion and migration of electrons through the SEI (L.v. Kolzenberg, A. Latz, B. Horstmann, ChemSusChem 2020, 13, 3901-3910). The…
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Top two candidates:
- [probably preferred] gau2grid (https://github.com/dgasmith/gau2grid)
- pyscf
why not both?
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Hi, well, why can't I use FBPIC in pure cylindrical mode = 0.
The simulation box
Nz = 1600 #1600 # Number of gridpoints along z
zmax = 10.e-6 # Right end of the simulation box (meters)
zm…
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**Describe the bug**
Big memory usage for density evaluation
**To Reproduce**
I attach the system I used to test:
[iron_hexacarbonyl.tar.gz](https://github.com/theochem/gbasis/files/67929…
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Hi all,
I'm running a 2D simulation using this PICMI input
```python
import numpy as np
from math import sqrt, ceil, floor
from pywarpx import callbacks, fields, libwarpx, particle_containers…
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## Description
Use screening based on the overlap between basis functions to improve performance.
## :books: Package Description and Impact
For large molecules, textbook expressions for quantitie…
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Test case 32 from the FH51 subset of [GMTKN55](http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/FH51ref.html) computes the isomerization energy between H2C-C5-CH2 and heptatriyne. So as to n…
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Apparently the denspart works with specific formats, except for a more general cube format.
What data and metadata is missing in the cube that is needed to evaluate the MBIS?
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Hi,
I'm encountering an issue with Aurora when trying to plot the density of nitrogen charge state (say, N⁺) from a SOLPS-ITER run using plot2d_b2:
```
import numpy as np
import matplotlib.pyp…
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In this measurement we need to add the following:
- absorptance:
- A = 1 - T - R
- bandgap: from the inflection point of the absorptance
- absorption_coefficient: if the thickness (_d_) is a…