# Questions tagged [charge-density]

Questions about charge density.

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6 votes
1 answer
544 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 ...
• 1,631
7 votes
1 answer
212 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 ...
• 1,964
12 votes
1 answer
2k 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 ...
• 15.1k
11 votes
0 answers
117 views

### Should augmented basis be used for Hirshfeld charges? [closed]

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 ...
• 2,373
6 votes
1 answer
387 views

### Total number of electrons from DOS and PDOS - what's the theory behind it?

Let say we need to determine the total number of electrons of an FCC material (let say, two silicon atoms in the unit cell, using numerical/mathematical approach. How can we get the total number of ...
• 889
5 votes
1 answer
547 views

### How to calculate the charge density using Quantum Espresso?

How do I modify the input file below to calculate the charge density (DENS) using Quantum Espresso? Input file: ...
2 votes
0 answers
79 views

### How to plot a charge density from a CHGCAR file in Python? [duplicate]

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 ...
• 1,631