Matter Modeling
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livars98
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All Questions Answers
Score Newest
question
27
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?
Jun 9, 2020
question
20
Meaning of atomic positional parameters
Jun 24, 2020
question
20
Calculating HSE06 band structures on Quantum ESPRESSO
Jun 3, 2020
question
18
Difference between Van der Waals (DFT-D and DFT-D3) corrections in ab-initio calculations
May 29, 2020
question
17
Can DFT be 'exact' in the limit of the uniform electron gas?
Jun 16, 2020
question
16
The Hund's J - Why can this be quantified?
Jun 21, 2020
question
16
Is the electronic band gap the only thing that is affected, when switching from standard KS-DFT to Hybrid functionals?
Jun 5, 2020
question
15
Can GW-BSE quasiparticle calculations only be run on norm-conserving pseudopotentials (NCPPs)? If so, why not?
May 31, 2020
answer
13
How to calculate DFT energy with density from another level of theory?
Mar 5, 2021
question
12
Total energy from KS-DFT: How reliable is it and why?
Feb 22, 2021
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Difference between magnetic dipole interactions and spin interactions

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