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There is a potential problem in computing the electron density via the ElectronDensitySolver function: if the density of states was only computed on a domain $[a,b]$ which is not sufficient to cover i…
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While the electron density dependence for line radiation is generally weak, some (such as Li0) have a significant dependence. To include this constructing separate drag terms (vnu, vsqnu, vnu_surf, an…
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I was wondering is there a way whereby the electron densities from Psi4's wave function objects can be fitted to spherical harmonic basis functions and if this could be generalised to other QC methods…
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Hi,
There is a way to construct CC object by giving it mean field objects with custom 2-electron integrals. Is it possible to use density fitted 3-index integrals instead of 4-index integrals? For …
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I need to calculate the electron density on grid points after solving the FCI for a simple H2 system. Based on the issue #1334, I have tried to make the density matrix on AO basis although I face with…
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I'm leaving this comment here so that this doesn't get forgotten:
It recently came to my attention that the so-called "PRFfunctional" forms have remained untouched for several years. These function…
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Following mostly the example mms-examples/advanced/Plasma calculations with PlasmaPy.ipynb, when applying tinterpol to electron temperture it sometimes created negative values.
I was able to track…
bpwrs updated
2 weeks ago
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It might be useful to have the ability to compute scattering between electron macroparticles and photon macroparticles.
Note that we could reuse parts of the FBPIC implementation (which itself is b…
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I have been having some problems using electron densities from FHI-aims with the full-density-based model. The problem shows up in the simulated images as severe noise and artifacts in the mid to far …
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Dear Professor
My goal is to obtain the velocity of particles in the x direction within the x range, as the number of particles is too large, I limit the range of vx. But the code I wrote reported an…