Anibal Bezerra's user avatar
Anibal Bezerra's user avatar
Anibal Bezerra's user avatar
Anibal Bezerra
  • Member for 2 years, 4 months
  • Last seen more than a month ago
17 votes

What is nscf calculation in Quantum ESPRESSO?

13 votes

How can quantum computing accelerate materials modeling?

13 votes

Is there a (free) GUI to setup transport calculations using SIESTA?

11 votes
Accepted

How to know optimal K-points grid values for good DFT calculation?

8 votes

What is signified by the properties of the electronic band structure?

7 votes

How to calculate the photoluminescence spectrum from DFT band calculations?

6 votes

How to calculate the effective mass from DFT band calculations?

6 votes

In DFT, while studying a system using different exchange-correlation functional approximations, are we expected to check convergence for each method?

6 votes

Can I do a "constrained" geometry optimization in Quantum ESPRESSO, such that certain dopants appear in certain positions even after relaxation?

5 votes

Are there any other options beyond increasing the k-sampling and the number of unoccupied bands, to achieve better results?

4 votes

How to choose pseudopotential for DFT calculations in Quantum ESPRESSO?

4 votes

How to model electric field in Quantum ESPRESSO?

3 votes

Do eigenvalues in DFT mean anything?

3 votes

How trustworthy is the Tran-Blaha modified Becke-Johnson potential and how does it perform across basis sets?

3 votes

Generating special quasirandom structures (SQS) for surface calculations?

2 votes

Deciding the number of CPUs for a DFT calculation for band structure in Quantum ESPRESSO?

1 vote

DFT optical calculation and plotting for real and imaginary permittivity in VASP?