dft-corrections - SKILL.md Agent Skill

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