Soumyadeep Ghosh

11 Questions 20 Answers 0 Followers

Questions related from Soumyadeep Ghosh

Diffusion coefficient using AIMD in Quantum Espresso?

Hi, How to calculate diffusion coefficient using ab-initio molecular dynamics (AIMD) in Quantum Espresso package? Any help will be highly appreciated.

28 July 2022 1,359 0 View

Core hole effect in XAS/XANES depends on what physical factors?

Core hole effect plays an important role in determining X-ray absorption spectra (XAS) from first principles. Sometimes core hole effect is negligible as compare to spectra where core-hole is...

15 August 2020 6,151 5 View

XMCD in Quantum Espresso?

Dear All, Is it possible to calculate XMCD of any material in Quantum espresso code (using xspectra.x executable)? If yes, kindly share a example link. with best regards Soumyadeep

23 June 2020 6,485 1 View

How to generate GIPAW pseudo-potential in Quantum Espresso?

Dear All, I am a beginner of theoretical XANES calculation in Quantum Espresso (xspectra.x) code. For this I need GIPAW reconstructed pseudopotentials. Is there any step by step...

14 May 2020 3,637 2 View

Bethe-Salpeter equation calculations of core excitation spectra in YAMBO code?

Is Bethe-Salpeter equation calculations of core excitation spectra embedded in YAMBO code? I mean can we calculate K, L etc. edge absorption spectra of any material using BSE in YAMBO? I am...

24 December 2019 7,822 3 View

How to calculate transfer integrals in Wannier functions basis?

How can I calculate transfer integrals in Wannier function basis. Wannier interpolated band structure is very well matched with DFT one. I have generated seedname_hr.dat , seedname_tb.dat etc...

01 May 2019 7,138 0 View

How choose proper isosurface value to plot Wannier functions using Xcrysden?

How can I plot *.xsf file (contains Wannier functions ) in Xcrysden? I have tried Tools ---> Datagrid ---> Ok , but can't choose isosurface value properly to plot. How can I choose...

08 March 2019 9,447 0 View

Please suggest a open source package can used for DFT+DMFT calculation along with Quantum Espresso?

Dear All, As I came to know that DMFT is very useful for strongly correlated system. I am new to DMFT , any suggestion for such calculations using any open source package which can be...

22 February 2019 2,982 4 View

Is there any pseudopotential library having ultrasoft gipaw pseudopotentials, required for Xspectra calculation?

Dear Researchers, I am new to XAS calculation by xpectra.x executable of Quantum Espresso distribution. Basic need for this calculation is core-excited gipaw pseudopotentials. As per my...

22 February 2019 2,964 2 View

Please suggest a open source package for Bethe–Salpeter equation solver can be interfaced with Quantum Espresso?

Dear all, Suggest an open source package which can be used as Bethe–Salpeter equation. This code must be interfaced with Quantum espresso, such that we can compare DFT and quasi particle...

22 February 2019 2,715 6 View

How to build Tight binding model Hamiltonian in Wannier function basis?

Using Quantum Espresso ab-initio package I have generated _hr.dat file, which contains information about hopping parameters. Now how can I use this file to generate TB dispersion relations matrix...

11 June 2018 5,972 15 View