Sonu Prasad Keshri

5 Questions 9 Answers 0 Followers

Questions related from Sonu Prasad Keshri

How can I calculate and compare the electronic band structure at different temperatures in the QUANTUM ESPRESSO code?

Density functional theory (DFT) gives the ground state electronic structure of a system (material). There are packages like QUANTUM ESPRESSO, VASP, etc., that calculates the electronic structure...

04 January 2022 8,355 6 View

Which software can be used for the calculation of third-order interatomic force constant from the first-principles formalism?

I want to calculate the phonon thermal conductivity and for this purpose, I require the third-order IFC. If is there any software to calculate the 3rd order IFC using first-principles calculations.

29 June 2021 3,443 5 View

How does long-range interactions play a role in first order perturbation theory? Why DFT is not suitable to deal with such cases in extended system?

It seems that density functional theory (DFT) is not appropriate when dealing with the extended systems in the presence of long-range interaction say potential V=-eE. Why is so? And how it is...

25 February 2021 9,632 7 View

Can we calculate absorption spectra of periodic systems in Quantum Espresso using TDDFT?

It looks fine to work with finite system or molecules in Quantum Espresso using the linear response TDDFT in the concern of absorption spectra. But l do not know why there is no example or...

30 January 2021 9,054 0 View

Under what circumstances, the supercell calculations are more reliable than single unitcell calculations in the DFT for an intrinsic compound?

The density functional theory (DFT) has been one of the best tools to study material properties like electronic properties, structural properties, phonon properties, optical properties, etc. In...

26 January 2021 2,940 4 View