TransOpt

Official Resources

• Source Repository: https://github.com/yangjio4849/TransOpt
• License: See repository

Overview

TransOpt is a transport post-processing package intended for VASP users to compute electrical transport coefficients, including Seebeck coefficients, electrical conductivities, and electronic thermal conductivities. The repository documentation describes two approaches: a momentum-matrix based method and a derivative method similar in spirit to the approach used by BoltzTraP-type workflows.

Scientific domain: Electronic transport, thermoelectrics (electronic part)
Target user community: VASP users needing transport coefficients from band-structure data

Theoretical Methods

• Semi-classical transport coefficient evaluation from electronic structure
• Derivative-based evaluation of band velocities (per code workflow)
• Momentum matrix method (per code workflow)

Capabilities (CRITICAL)

• Seebeck coefficient
• Electrical conductivity (often reported as σ/τ depending on workflow)
• Electronic thermal conductivity (often reported as κe/τ depending on workflow)
• Transport vs temperature and chemical potential (workflow-dependent)

Inputs & Outputs

• Input formats: VASP outputs required by TransOpt (see repository README)
• Output data types: Tabulated transport coefficients suitable for plotting and thermoelectric analysis

Interfaces & Ecosystem

• VASP-focused post-processing

Limitations & Known Constraints

• Requires VASP outputs at sufficient k-point density for converged derivatives/integrals.

Verification & Sources

Primary sources:

1. Source repository: https://github.com/yangjio4849/TransOpt

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Source code: PUBLIC