User AGS

10 votes

What does machine learning learn about DFT?

answered Aug 5, 2022 at 7:36

9 votes

Accepted

SOC calculations in VASP

answered Aug 8, 2022 at 20:28

8 votes

Is there a pre-compiled Quantum ESPRESSO?

answered Aug 15, 2022 at 0:06

7 votes

Accepted

How to find which atoms/bonds contribute to the particular section of band structure?

answered Aug 16, 2022 at 19:44

7 votes

Density Functional Perturbation Theory

answered Mar 30, 2023 at 4:43

6 votes

Accepted

Question on generalised Kohn-Sham "band gap"

answered Sep 19, 2022 at 21:40

6 votes

Closed-form expression for excitation energies, given the exact XC functional

answered Sep 21, 2022 at 20:33

5 votes

How do I do an HSE06 calculation in VASP?

answered Oct 30, 2022 at 20:17

5 votes

Calculation of DOS in HSE06

answered Oct 31, 2022 at 7:24

5 votes

Learning how the DFT codes work

answered Aug 31, 2022 at 20:06

5 votes

Accepted

Negative band gap in DFT calculations

answered Aug 20, 2023 at 22:19

4 votes

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

answered Apr 9, 2023 at 22:14

4 votes

Accepted

How to determine the concrete value for the wavenumber in tight-binding approximation

answered Jul 24, 2022 at 0:14

3 votes

Optical Band gap determination from absorption coeffecient using DFT

answered Dec 14, 2022 at 21:06

2 votes

3D band structure plot

answered Jul 27, 2022 at 1:59

2 votes

Free radical based DFT calculations using Quantum Espresso

answered Jul 27, 2022 at 5:56

1 vote

Reproducing ZPE corrections to adsorption from literature

answered Feb 3 at 22:50

1 vote

nspin and starting_magnetization in Quantum Espresso

answered Jul 27, 2022 at 5:50

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18 Answers

What does machine learning learn about DFT?

SOC calculations in VASP

Is there a pre-compiled Quantum ESPRESSO?

How to find which atoms/bonds contribute to the particular section of band structure?

Density Functional Perturbation Theory

Question on generalised Kohn-Sham "band gap"

Closed-form expression for excitation energies, given the exact XC functional

How do I do an HSE06 calculation in VASP?

Calculation of DOS in HSE06

Learning how the DFT codes work

Negative band gap in DFT calculations

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

How to determine the concrete value for the wavenumber in tight-binding approximation

Optical Band gap determination from absorption coeffecient using DFT

3D band structure plot

Free radical based DFT calculations using Quantum Espresso

Reproducing ZPE corrections to adsorption from literature

nspin and starting_magnetization in Quantum Espresso