aiida-kkr

Official Resources

• GitHub: https://github.com/JuDFTteam/aiida-kkr
• Documentation: https://aiida-kkr.readthedocs.io/
• License: MIT License

Overview

aiida-kkr is an AiiDA plugin for running KKR (Korringa-Kohn-Rostoker) Green's function calculations, providing workflow automation for KKR-based electronic structure calculations.

Scientific domain: KKR Green's function, workflow automation Target user community: KKR users needing automated workflows

Capabilities (CRITICAL)

• KKR Calculations: Green's function method
• Workflow Automation: AiiDA integration
• Impurity Calculations: Defect modeling
• Transport: Ballistic transport

Key Strengths

• AiiDA workflow management
• JuKKR code interface
• Impurity embedding
• High-throughput support

Requirements

• AiiDA framework
• JuKKR code

Installation

pip install aiida-kkr

Limitations & Known Constraints

• KKR-specific: Only interfaces with JuKKR codes
• AiiDA dependency: Requires AiiDA framework setup
• Learning curve: AiiDA workflow and KKR method knowledge needed
• Specialized: Green's function method less common than plane-wave

Comparison with Other Tools

• vs aiida-fleur: aiida-kkr for KKR, aiida-fleur for FLEUR
• vs masci-tools: aiida-kkr workflows, masci-tools post-processing
• Unique strength: AiiDA workflow automation for KKR Green's function calculations

Verification & Sources

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Source code: OPEN (GitHub, MIT)
• Developer: JuDFTteam