11 Questions 20 Answers 0 Followers
Questions related from Soumyadeep Ghosh
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 1,356 0 View
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 6,147 5 View
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 6,482 1 View
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 3,631 2 View
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 7,819 3 View
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 7,135 0 View
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 9,444 0 View
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 2,977 4 View
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 2,960 2 View
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 2,711 6 View
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 5,967 15 View