Matter Modeling
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Sha
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All Questions Answers
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answer
13
DFT code for simulating thousands of atoms in a supercell
May 13, 2022
question
9
Why Kohn-Sham equations are regarded as single-particle equations?
Aug 10, 2022
question
7
Equation (4) in Hohenberg-Kohn Paper
Oct 15, 2022
answer
4
Can you calculate Hubbard U parameter for unit cell and then use it value for supercell/slab?
Apr 10
answer
3
What happens to the position coordinates of the nearest neighbors in supercell studies?
Jul 23, 2022
question
1
Indirect to direct bandgap transition in SUPERCELLS and band unfolding
Sep 9
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Heisenberg's Obituary to Pauli

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