kubocalc

Official Resources

• Source Repository: https://github.com/janbbeck/kubocalc
• License: See repository

Overview

kubocalc is a Kubo-Greenwood based plugin/workflow for Quantum ESPRESSO intended to compute electronic transport coefficients such as electrical conductivity, electronic thermal conductivity, and the Seebeck coefficient from first-principles molecular dynamics (or sampled configurations) and electronic structure data.

Scientific domain: Electronic transport, Kubo-Greenwood conductivity, warm dense matter / liquids / disordered systems (typical use cases)
Target user community: Quantum ESPRESSO users computing transport coefficients with Kubo-Greenwood approaches

Theoretical Methods

• Kubo-Greenwood formalism for linear-response transport
• Evaluation of frequency-dependent and DC transport coefficients (workflow-dependent)

Capabilities (CRITICAL)

• Electrical conductivity
• Electronic thermal conductivity
• Seebeck coefficient
• Post-processing workflows for sampled atomic configurations (as supported)

Inputs & Outputs

• Input formats: Quantum ESPRESSO calculations and kubocalc inputs as described in the repository
• Output data types: Conductivity/transport tensors and derived coefficients; tabulated outputs

Interfaces & Ecosystem

• Quantum ESPRESSO oriented

Limitations & Known Constraints

• Requires converged sampling and careful numerical settings for Kubo-Greenwood calculations.

Verification & Sources

Primary sources:

1. Source repository: https://github.com/janbbeck/kubocalc

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Source code: PUBLIC