How to calculate/determine occupation number in Quantum Espresso ?
Sorry for reviving a dead post. Did you get any answer? I also want to know.
Hi everyone, Recently I have been conducting Dynamic Light scattering experiments in a micellar solution at 5 and gel at 37 degrees of Celsius with latex particles of diameter 190-500 nm. While...
01 August 2024 1,168 4 View
Hi there, My question is: What standard curves should be used while estimating Tot GSH and GSSG by kinetic method using GR enzyme mediated recyling with DTNB chromophore? Actually I am following...
01 August 2024 8,217 1 View
I'd like to know if anyone has got experience in intracerebroventricular (ICV) AAV inj. I am looking for a concomitant spread of the AAV including but not limited to the motor cortex and the...
12 July 2024 781 0 View
In research papers on beam steering antennas, while the radiation pattern for the beam scanning plane (such as the horizontal or vertical plane) is typically presented, details regarding the...
03 July 2024 8,321 0 View
If I want to increase the photocatalytic activity of a thin film sample what should be it's ideal surface morphology and parameters? All scientific answers related this are highly appreciated.
19 June 2024 6,744 0 View
>Error # 7202. Command name: GET STATA >Input dictionary read error. >Execution of this command stops. Cross Product Matrices are not supported
19 June 2024 5,423 0 View
If I want to improve the photocatalytic activity of Ni doped ZnO thin film then which would be the better deposition process for thin film Spin Coating or Dip Coating?
18 June 2024 7,678 2 View
If I want to enhance the photocatalytic activity of Ni doped ZnO thin film. For this what are the parameters I need to tune and how? Related this all scientific answers/explanations are highly...
16 June 2024 4,533 1 View
Also, I will appreciate whole curing mechanism of Novolak with Hexamine
14 June 2024 9,908 0 View
From the definition of cell line, they are indefinitely propagated/subcultured. However, in practice beyond a certain passage number, they are said to loose characteristic gene profile, for e.g....
10 June 2024 6,890 1 View
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
04 August 2024 8,894 1 View
Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...
27 July 2024 5,748 0 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View
I want to calculate the spin texture for the electronic band structure obtained from SOC calculation. Is there any way for calculation of spin texture using quantum espresso??
19 July 2024 8,571 1 View
Image Processing Algorithms, Quantum Computing.
17 July 2024 7,958 2 View
In recent years, quantum computing has emerged as a groundbreaking technology with the potential to revolutionize various fields, including artificial intelligence (AI). AI has already made...
17 July 2024 1,398 3 View
We assume that the cat in a box paradox may allow an additional approach to include multiple cats in the same box. We can now see two seemingly different views, quantum and classical. The...
13 July 2024 8,233 4 View
How can anyone develop a theoretical framework that successfully unifies general relativity and quantum mechanics? how this new theory should accurately describe gravitational interactions at...
10 July 2024 5,040 8 View
Quantum computing
09 July 2024 4,269 1 View
Hello dear colleagues and professors Please what is the recommended type of pseudopotentials for QE? ultrasoft or norm conserving?? And from where get all types of pseudos (us, nc, pbe,...
09 July 2024 9,541 5 View