name: dft-corrections
description: DFT Corrections (3 sub-skills: hubbard-u, spin-orbit-coupling, vdw-correction)
DFT Corrections
Beyond-standard-DFT corrections for improved accuracy in specific material classes. These corrections address known deficiencies of semi-local DFT functionals (GGA/LDA) and should be applied when the physics demands it.
Sub-Skills
| Sub-Skill |
Directory |
Use Case |
QE Keywords |
| Hubbard U (DFT+U) |
hubbard-u/ |
Strongly correlated systems: transition metal oxides, f-electron systems, Mott insulators |
lda_plus_u, Hubbard_U(i), hp.x |
| Van der Waals Corrections |
vdw-correction/ |
Layered materials, molecular crystals, adsorption, MOFs, weakly bound systems |
vdw_corr, input_dft='vdw-df' |
| Spin-Orbit Coupling |
spin-orbit-coupling/ |
Heavy elements, topological insulators, Rashba splitting, magnetic anisotropy |
noncolin, lspinorb, rel pseudopotentials |
Decision Guide
Is your system strongly correlated (open d/f shells)?
YES --> Use DFT+U (hubbard-u/)
NO --> Standard DFT may be fine
Are van der Waals interactions important (layered, molecular, adsorption)?
YES --> Use vdW correction (vdw-correction/)
NO --> Standard DFT may be fine
Does your system contain heavy elements (Z > 50) or need spin-orbit physics?
YES --> Use SOC (spin-orbit-coupling/)
NO --> Scalar-relativistic PP is sufficient
Note: These corrections are NOT mutually exclusive. For example, a transition metal dichalcogenide may require both vdW corrections (layered structure) and SOC (heavy chalcogen). A correlated oxide surface with adsorbed molecules may need DFT+U and vdW together.
General Prerequisites
- Quantum ESPRESSO 7.5 installed (
pw.x, pp.x, ph.x, hp.x)
- Appropriate pseudopotentials from PseudoDojo or SSSP
- Python with
pymatgen, ASE, numpy, matplotlib for post-processing
1---2name: dft-corrections3description: Beyond-standard-DFT corrections for improved accuracy in specific material classes. These corrections address known deficiencies of semi-local DFT functionals (GGA/LDA) and should be applied when the physics demands it.4---5
6---
7name: dft-corrections
8description: DFT Corrections (3 sub-skills: hubbard-u, spin-orbit-coupling, vdw-correction)
9---
10
11# DFT Corrections
12
13Beyond-standard-DFT corrections for improved accuracy in specific material classes. These corrections address known deficiencies of semi-local DFT functionals (GGA/LDA) and should be applied when the physics demands it.
14
15## Sub-Skills
16
17| Sub-Skill | Directory | Use Case | QE Keywords |
18|---|---|---|---|
19| Hubbard U (DFT+U) | `hubbard-u/` | Strongly correlated systems: transition metal oxides, f-electron systems, Mott insulators | `lda_plus_u`, `Hubbard_U(i)`, `hp.x` |
20| Van der Waals Corrections | `vdw-correction/` | Layered materials, molecular crystals, adsorption, MOFs, weakly bound systems | `vdw_corr`, `input_dft='vdw-df'` |
21| Spin-Orbit Coupling | `spin-orbit-coupling/` | Heavy elements, topological insulators, Rashba splitting, magnetic anisotropy | `noncolin`, `lspinorb`, rel pseudopotentials |
22
23## Decision Guide
24
25```
26Is your system strongly correlated (open d/f shells)?
27 YES --> Use DFT+U (hubbard-u/)
28 NO --> Standard DFT may be fine
29
30Are van der Waals interactions important (layered, molecular, adsorption)?
31 YES --> Use vdW correction (vdw-correction/)
32 NO --> Standard DFT may be fine
33
34Does your system contain heavy elements (Z > 50) or need spin-orbit physics?
35 YES --> Use SOC (spin-orbit-coupling/)
36 NO --> Scalar-relativistic PP is sufficient
37```
38
39Note: These corrections are NOT mutually exclusive. For example, a transition metal dichalcogenide may require both vdW corrections (layered structure) and SOC (heavy chalcogen). A correlated oxide surface with adsorbed molecules may need DFT+U and vdW together.
40
41## General Prerequisites
42
43- Quantum ESPRESSO 7.5 installed (`pw.x`, `pp.x`, `ph.x`, `hp.x`)
44- Appropriate pseudopotentials from PseudoDojo or SSSP
45- Python with `pymatgen`, `ASE`, `numpy`, `matplotlib` for post-processing
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