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M06-2x's user avatar
M06-2x's user avatar
M06-2x's user avatar
M06-2x
  • Member for 1 year, 8 months
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8 votes
Accepted

Why is chemical bond dissociation difficult to simulate?

8 votes
Accepted

Which strategy of improving the DFT band gap is the most effective?

6 votes
Accepted

Calculate the energy of a single electron in an atom

5 votes

Frozen core Stability Calculations in G09?

5 votes

What programming language do matter modelers generally use?

4 votes

What are some pros/cons of Quantum ESPRESSO and FLEUR?

4 votes

Which lattice parameter should be used, the one obtained by vc-relax or the optimized value acquired through the Birch-Murnaghen equation?

3 votes
Accepted

Theoretical Capacity of g-C3N4?

3 votes

Is the pseudopotential designed for GGA also suited for meta-GGA?

3 votes
Accepted

How to get band structure of isolated Fe atom in Quantum ESPRESSO?

3 votes

Can you calculate Hubbard U parameter for unit cell and then use it value for supercell/slab?

3 votes

What are differences between Mott and Anderson transitions?

2 votes

could meta-GGA-r2scan descript d electron localization and polaron the same as Hybrid functional?

2 votes

Why Windows is not showing in the Dual-Boot menu and boot into Ubuntu directly?

2 votes

Is it necessary to use DFT+U when calculating binding energy?

1 vote

Number of k-points for unit and super cell