livars98's user avatar
livars98's user avatar
livars98's user avatar
livars98
  • Member for 3 years, 9 months
  • Last seen more than 2 years ago
8 votes
1 answer
910 views

Regarding spin-orbit coupling on DFT codes

12 votes
2 answers
187 views

Procedure to classify errors in Kohn-Sham DFT

12 votes
3 answers
1k views

Total energy from KS-DFT: How reliable is it and why?

10 votes
1 answer
901 views

'Exchange' in Hartree-Fock and Kohn-Sham DFT

11 votes
3 answers
985 views

Does Kohn-Sham DFT use Slater determinants?

8 votes
1 answer
142 views

Physical origin for higher bandgaps when going from bulk to few-layers

20 votes
2 answers
712 views

Meaning of atomic positional parameters

16 votes
1 answer
751 views

The Hund's J - Why can this be quantified?

18 votes
1 answer
479 views

Can DFT be 'exact' in the limit of the uniform electron gas?

27 votes
3 answers
2k views

Given that Kohn-Sham DFT is strictly a ground-state method (at 0 K), how is it sufficient to describe materials in real-life applications?

16 votes
2 answers
611 views

Is the electronic band gap the only thing that is affected, when switching from standard KS-DFT to Hybrid functionals?

20 votes
2 answers
11k views

Calculating HSE06 band structures on Quantum ESPRESSO

15 votes
1 answer
384 views

Can GW-BSE quasiparticle calculations only be run on norm-conserving pseudopotentials (NCPPs)? If so, why not?

18 votes
1 answer
2k views

Difference between Van der Waals (DFT-D and DFT-D3) corrections in ab-initio calculations