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livars98
  • Member for 2 years, 8 months
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18 votes
2 answers
7k views

Calculating HSE06 band structures on Quantum ESPRESSO

25 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
1 answer
1k views

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

12 votes
3 answers
821 views

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

20 votes
2 answers
606 views

Meaning of atomic positional parameters

8 votes
3 answers
595 views

Does Kohn-Sham DFT use Slater determinants?

8 votes
1 answer
552 views

Regarding spin-orbit coupling on DFT codes

16 votes
1 answer
435 views

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

9 votes
1 answer
431 views

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

16 votes
2 answers
396 views

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

17 votes
1 answer
393 views

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

15 votes
1 answer
296 views

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

12 votes
2 answers
146 views

Procedure to classify errors in Kohn-Sham DFT

8 votes
1 answer
98 views

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