Questions tagged [electron-density]
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7
questions
9
votes
0answers
48 views
Calculating the electrostatic potential of a molecule: what is a good 3D Poisson equation solver?
I was wondering if anybody can recommend an easy-to-use library/program to solve the 3D Poisson equation $\Delta V(r,\theta,\phi) = \rho(r,\theta,\phi)$ with vanishing solutions at infinity:
$V(r,\...
4
votes
1answer
114 views
One-to-one correspondence between electron density and external (Coulomb) potential
I calculated the electron density of a molecule by a DFT software (Gaussian 16) with a standard setting in terms of the basis set and hybrid functional. After that calculation, I viewed the plot about ...
5
votes
1answer
49 views
Can a CHGCAR file be converted into a CIF file?
A .cif file can be used for multiple purposes and is a more generic format to store atomic data.
4
votes
1answer
101 views
How to process electron-density data from a CHGCAR for better handling?
We all know that Vesta helps us visualize the electron clouds present in the CHGCAR data, but I am looking for a better way to process the electron-density data we get in a CHGCAR file for compact ...
7
votes
2answers
183 views
What is the format of the electron-density data in a CHGCAR file?
Rephrasing the above, what is the pattern in which the electron-density data is stored in the CHGCAR file?
I understand that the electron density data in a CHGCAR file is in the form of a 3D Fortran ...
9
votes
0answers
85 views
Is "Valence Electron Density" and "Electron Density" data of a molecule the same thing? [closed]
I'm wondering specifically in the context of calculating physical properties from valence-electron-density data using DFT, MD, and or ML (machine learning).
9
votes
1answer
94 views
Can I have a bond formed for only one spin?
I'm making a topological analysis of a nanotube interacting with some metals.
The steps for the calculations were:
Optimizing the geometry (I am using SIESTA code).
Obtain the electronic density for ...
