Agent skill
dft-corrections
Install this agent skill to your Project
npx add-skill https://github.com/majiayu000/claude-skill-registry/tree/main/skills/other/other/dft-corrections
SKILL.md
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,matplotlibfor post-processing
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