Khaled A. Abdelghafar

10 Questions 4 Answers 0 Followers

Questions related from Khaled A. Abdelghafar

How can i add a functional group to the surface of my material for DFT calculations ?

i want to terminate the surface of my 2D material with a functional group

23 November 2023 8,609 2 View

Convergence issue of delta scf using hybrid functional?

I am trying to do delta scf and the scf is not converging for the excited state after changing the occupation from ground to excited state

20 October 2023 395 0 View

Calculation of optical absorption of negative NV center in diamond ?

I am trying to calculate the optical absorption of negative NV center in diamond using HSE06 hybrid functional however I am getting absorption of the defect around 2.6 eV not 1.945 eV as literature

11 October 2023 2,996 4 View

How to add charged vacancy to my input file in quantum espresso ?

I want to add a charged vacancy in my quantum espresso pw.x input file

25 September 2023 6,337 4 View

Which software could perform Delta SCF calculations?

I need to perform delta scf to calculate excited state energy

24 September 2023 9,822 0 View

Phonon dispersion at room temperature ?

how can i calculate phonon dispersion at room temperature

07 September 2023 4,029 1 View

Zero phonon line calculations?

How to estimate the energy of ZPL using DFT for defects like NV centers in diamond

09 July 2023 2,449 0 View

Zero phonon line calculations?

How can i calculate optical absorption in QE, where the zero phonon line would appear in the absorption curve

10 June 2023 8,644 1 View

How to calculate martensite volume fraction ahead crack tip in shape memory alloy using abaqus?

need a method to plot martensite volume fraction in abaqus ahead crack tip in shape memory alloys

11 May 2022 8,230 0 View

Why would a shape memory alloy reveal no transformation peaks in DSC measurements ?

what is the possible reason ?

05 April 2019 4,495 4 View