AiiDA-yambo

Official Resources

• Homepage: https://github.com/yambo-code/aiida-yambo
• Documentation: https://aiida-yambo.readthedocs.io/
• Source Repository: https://github.com/yambo-code/aiida-yambo
• License: MIT License

Overview

AiiDA-yambo is the AiiDA plugin for the Yambo code, which performs Many-Body Perturbation Theory (MBPT) calculations (GW approximation, Bethe-Salpeter Equation). It allows users to automate complex excited-state calculations, including convergence tests for the many numerical parameters involved in GW/BSE.

Scientific domain: Many-body perturbation theory, excited states, GW, BSE
Target user community: Yambo users, AiiDA users

Capabilities (CRITICAL)

• Calculations: Support for yambo (initialization), yambo (run), p2y (interface).
• WorkChains:
  • YamboConvergence: Automated convergence of parameters (k-points, bands, cutoff, FFT grid).
  • YamboRestart: Automatic handling of walltime and errors.
  • YamboWorkflow: End-to-end GW calculation starting from DFT.
• Parsing: Extraction of quasiparticle energies and optical spectra.

Sources: AiiDA-yambo documentation

Inputs & Outputs

• Input formats: AiiDA Nodes, Parent DFT calculations (RemoteData)
• Output data types: ArrayData (quasiparticle energies), BandsData

Interfaces & Ecosystem

• Yambo: The backend engine
• AiiDA-QuantumESPRESSO: Typically used for the precursor DFT calculation
• Materials Cloud: Used to share GW datasets

Workflow and Usage

1. Run DFT (QE pw.x).
2. Run p2y and yambo -i (initialization).
3. Submit YamboConvergence WorkChain to find optimal parameters.
4. Run production GW calculation.

Performance Characteristics

• Essential for managing the complexity of GW convergence
• Handles multi-step dependencies (DFT -> p2y -> init -> run)

Application Areas

• High-throughput GW band gaps
• Optical spectra of 2D materials
• Benchmarking MBPT methods

Community and Support

• Developed by Yambo team and CNR-NANO (Modena)
• Active development

Verification & Sources

Primary sources:

1. GitHub: https://github.com/yambo-code/aiida-yambo
2. Documentation: https://aiida-yambo.readthedocs.io/

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Website: ACTIVE
• Documentation: COMPREHENSIVE
• Source: OPEN (GitHub)
• Development: ACTIVE
• Applications: GW/BSE workflows, convergence automation