Matter Modeling
livars98's user avatar
livars98's user avatar
livars98's user avatar
livars98
  • Member for 3 years, 6 months
  • Last seen more than 2 years ago
Profile Activity

14 Questions

Score Activity Newest Views
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?

20 votes
2 answers
693 views

Meaning of atomic positional parameters

20 votes
2 answers
10k views

Calculating HSE06 band structures on Quantum ESPRESSO

18 votes
1 answer
2k views

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

17 votes
1 answer
459 views

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

16 votes
1 answer
685 views

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

16 votes
2 answers
570 views

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

15 votes
1 answer
363 views

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

12 votes
3 answers
1k views

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

12 votes
2 answers
178 views

Procedure to classify errors in Kohn-Sham DFT

10 votes
3 answers
911 views

Does Kohn-Sham DFT use Slater determinants?

9 votes
1 answer
806 views

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

8 votes
1 answer
863 views

Regarding spin-orbit coupling on DFT codes

8 votes
1 answer
137 views

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

Your privacy

By clicking “Accept all cookies”, you agree Stack Exchange can store cookies on your device and disclose information in accordance with our Cookie Policy.