Welcome to QE-to-TCAD
QE-to-TCAD is a pipeline that transforms Quantum ESPRESSO quantum simulations into data usable by TCAD (Technology Computer-Aided Design) device simulators.
Why this project?
Device engineers and materials researchers need accurate material properties — dielectric constant, band gap, effective masses — to simulate devices. Obtaining these from DFT with Quantum ESPRESSO typically requires:
- Manually downloading structures and pseudopotentials
- Writing and tuning
.ininput files - Running SCF, NSCF and
epsilon.xseparately - Checking convergence (ecut, k-points, lattice)
- Parsing outputs and formatting for TCAD
QE-to-TCAD automates this entire workflow and ensures physical consistency of results.
Who is it for?
- Materials science researchers extracting ε(ω) from DFT
- Device engineers preparing models for Sentaurus, Silvaco or DEVSIM
- Quantum ESPRESSO users looking for a reproducible QE → TCAD workflow
What you get
| Deliverable | Description |
|---|---|
| TCAD-ready JSON | Band gap, effective masses, ε₀, ω_p in parsed_data/ |
| 300 DPI plots | Publication-ready dielectric dispersion curves |
| Automated convergence | ecut, k-points and lattice optimized automatically |
| Recovery | Resume after calculation interruption |
Quick Start
# 1. Install (PyPI)
pip install 'qe-to-tcad[tcad]'
# 2. Materials Project API key (required — create your own)
# Linux / macOS:
export MP_API_KEY="your_32_character_key"
# Windows PowerShell: $env:MP_API_KEY="your_32_character_key"
# 3. Pipeline + plot + TCAD validation
qe-bridge SiGe
qe-plot SiGe
qe-tcad SiGe diode
Global workflow
Next steps
- Installation — configure Python, QE and MPI
- Usage — run your first calculation
- Architecture — understand the pipeline in detail