Questions tagged [charge-density]
Questions about charge density.
14
questions
9
votes
0answers
50 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,\...
7
votes
0answers
57 views
Why do I get negative charge density values in the core of atoms when I perform DFT calculations with PAW?
We are all aware of the fact that negative charge densities in the atomic cores are an artefact of Density Functional theory Calculations using Projector Augmented Wave (PAW) method. But what is the ...
2
votes
0answers
51 views
How to plot a charge density from a CHGCAR file in Python?
I can convert a CHGCAR file on the NxNxN grid into a 3D array of shape (N,N,N) for better handling, if that helps. At the end of the day, I want plot/visualize the ...
6
votes
1answer
313 views
Can a file in the Gaussian CUBE format be voxelized?
My aim is to voxelize a CHGCAR file. I am trying to build up a workflow to do the same. With the aid of the Matter Modeling community members, I have figured out a way to convert a CHGCAR file into ...
7
votes
0answers
65 views
Should augmented basis be used for Hirshfeld charges?
I'm calculating condensed Fukui functions to explain the reactivity of my molecules.
The manual for Multiwfn suggests using atomic dipole moment corrected Hirshfeld charges for it. However I get ...
6
votes
1answer
40 views
Where are the atoms located in a charge density calculation using DFT?
The charge density (electron distribution) is calculated self-consistently by employing DFT, so a question arises here: where are the atoms located, or are their positions fixed?
6
votes
1answer
61 views
How to obtain electron charge density per unit volume about a water molecule using SlowQuant?
@Nike Dattani's answer to How to “get my feet wet” in Density Functional Theory by simulating a water molecule using Python recommends SlowQuant. I've used the install instructions for Linux on my ...
5
votes
0answers
41 views
Interpreting Critic2 charge analysis in metallic systems
I'm using Critic2 software to perform post-processing of the charge density of metallic alloys. With the charge density obtained from the Self-Consistent-Field calculation (for that I'm using Quantum ...
11
votes
1answer
157 views
Charge density convergence within VASP using spin polarized DFT+U
I am noticing a possible convergence problem in a magnetic $U$ system I am studying. In the OSZICAR file I often see the rms(c) value go to about ...
8
votes
1answer
343 views
What's the difference between charge density and the electron localization function (ELF)?
The following figure is the electron localization function (ELF) for monolayer LaBr$_2$.
The ELF is calculated to reflect the bonding character in SL LaBr$_2$. As shown in the figure, ELF shows two ...
8
votes
1answer
88 views
HSE06 Starting Guess
In CASTEP, can you start with a converged density for a lower level of theory for a starting guess for HSE06? If you can, what functional is suggested or is it something that will cause more headache ...
11
votes
1answer
228 views
What can we learn by inspecting charge densities calculated with DFT?
The charge density is an important physical quantity obtained from first-principles calculations based on density functional theory (DFT). Much useful information about the investigated materials can ...
11
votes
2answers
404 views
Effect of ISYM tag on Partial Density of States (VASP version < 6)
This is from the entry for LORBIT in the VASP Wiki.
For LORBIT >= 11 and ...
6
votes
1answer
75 views
Charge density wave and band inversion
Is there any connection between charge density wave and band inversion? Or is there any system in which band inversion follows the same mechanism as the CDW? I am just trying to find a connection ...
