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In the course of a given QM computation multiple properties (particularly one-electron) could be constructed so that a single field may become ambiguous. A good example is a CCSD density computation w…
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### Python version
Python 3.11.4
### Pymatgen version
pymatgen 2024.3.1
### Operating system version
Windows 10
### Current behavior
When I use the interpolation method implemented in pymatgen.…
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Dear authors, I have met a bug when computing the electron density given the grid box. My xtb.inp file is:
$cube
step=0.944863
boff=9.448630
$end
$write
density=true
spin dens…
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Delley's paper on numerical atomic orbital calculations, [J. Chem. Phys. 92, 508 (1990)](https://doi.org/10.1063/1.458452), states employing a partition function (eq. 3)
$$ p_A = \frac { g_A({\bf r…
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reported by: @CloudyLex
we now use rough guesses - this paper quantifies them
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Goldsmith.P17Electron-Excitation-of-High-Dipole (article)
Electron Excitation of High Dipole Moment Molecules Re-ex…
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Is this function used to build the electron density matrix \psi?
In the paper doi: 10.1063/5.0104536 \psi is described as \psi = \sqrt{4\pi} q_i in equation(5),
but this function generate \psi by …
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Dear developers,
I'm trying to repeat the example CSC calculation of LaNiO3. I find that though the dmft.x part works as well as in NCSC calculation, running vaspDMFT results in the follow errors:
…
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reported by: @CloudyLex
This paper offers a simple equation 15 to give net 3-body recombination rates. This may be an improvement upon our current "Cota" rates.
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Title:
Plasma density effects…
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Hello,
I am completely new to cylindrical PIC simulations and I have an issue with the density profile around r = 0. Maybe this is a known Issue and you can quickly give me some advise on how to re…
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Gert Brodin, Jens Zamanian
> As is well-known, for plasmas of high density and modest temperature, the classical kinetic theory needs to be extended. Such extensions can be based on the Schrödinger…