Electronic Structure Calculations

Overview

This skill group covers first-principles and machine-learning-potential-based electronic structure calculations. Two main approaches are available:

MACE (via ASE) -- Fast, ML-potential-based. Good for geometry optimization and quick screening. Cannot produce electronic properties (band structure, DOS) because it is a force field, not an electronic structure method.
Quantum ESPRESSO (QE) -- Full DFT. Required for any electronic property (band structure, DOS, charge density, etc.) and for publication-quality total energies.

Sub-Skills

Sub-Skill	Directory	Description
SCF and Relaxation	`scf-relax/`	Self-consistent field calculations and structure relaxation (MACE quick relax or QE SCF/vc-relax)
Band Structure

Need electronic properties (bands, DOS, charge density)?
  YES --> Use Quantum ESPRESSO DFT
  NO  --> Is high accuracy required (publication, reaction energies)?
            YES --> Use Quantum ESPRESSO DFT (SCF or vc-relax)
            NO  --> Use ASE + MACE for fast relaxation / screening

Electronic Structure | Skills Pool

Electronic Structure

Electronic Structure

Electronic Structure Calculations

Overview

Sub-Skills

Method Decision Guide

Common Prerequisites

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