I want to attend DFT summer schools. If anyone knows please let me know the details.
Is there any website for DFT related schools?
I would like to do first principle studies(using DFT) for this technique to compare experimental and theoretical value. Thank you.
09 October 2014 1,795 3 View
I am good at DOS, Band structure and phonon studies. I would like to extend my studies to Dielectric and Ferroelectric studies. How to find the polarization in the material?
07 August 2014 10,060 5 View
I keen to learn Rietveld Refinement using Fullproof. If you have any type of information share with me. Thank you.
07 August 2014 5,275 0 View
I would like to do refinement. Could you suggest me which one is better? Thank you.
06 July 2014 7,753 5 View
What is the good software for nonlinear curve fitting rather than Excel and Origin?
04 May 2014 9,179 10 View
My material band gap is 2.86 eV. I am confused as to how to confirm whether it is a Insulator or Semiconductor. In literature it has not been made clear.
01 February 2014 10,028 10 View
I am new to this area. I would like to study these concepts from beginning onwards.
11 December 2013 3,591 9 View
Is there any free software to find Raman theoretical modes? I know Gaussian 3 package but it is a licensed version.
10 November 2013 567 3 View
How to find the vibrational frequencies using Pwscf? I have taken Experimental Raman spectrum. I have to assign the modes (A1g, B1u,B2g and A2g etc) for each peak in spectrum. Example given below.
10 November 2013 6,037 25 View
I would like to know the ferroelectric perovskites names and their spontaneous polarization.Could you suggest me any book or website?
10 November 2013 1,543 7 View
If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...
07 August 2024 5,343 2 View
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The stability of the Solar System is a complex subject that blends the classical framework of Newtonian mechanics with the modern insights provided by General Relativity (GR). Understanding this...
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07 August 2024 269 3 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
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
25 July 2024 3,364 5 View
The aim of the research here is to prevent the propagation of the crack in the fabricated elastic medium with useful applications.
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I am an undergraduate mechanical engineering student seeking suggestions on topics related to either thermodynamics, fluid mechanics, heat transfer or renewable energy for my final year project....
24 July 2024 4,058 5 View
Consider the case of negligible gravity but there is an accelerating reference frame. Its origin traces out a trajectory, or world line, seen in some inertial reference frame. The Lorentz metric...
24 July 2024 1,608 15 View