Questions tagged [charge-density]

Questions about charge density.

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6
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1answer
38 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
55 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
27 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 ...
9
votes
0answers
59 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 0.2e+3 and stabilize. Can anyone suggest what may be ...
7
votes
1answer
132 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
80 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 ...
10
votes
1answer
166 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
301 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
68 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 ...