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Electronic Structure Portfolio: DFT Workflows for Topological Materials

A recruiter-friendly portfolio of first-principles simulation workflows using Quantum ESPRESSO and VASP.

This repository is structured to demonstrate practical, end-to-end computational materials science work: from simulation setup, to execution stages, to post-processing-ready artifacts.

What this repository demonstrates

  • Multi-code experience: Quantum ESPRESSO + VASP
  • Workflow literacy: Relaxation → SCF/NSCF → Bands/DOS/PDOS → Wannier90/TB preparation
  • Physics-focused modeling choices: SOC vs non-SOC, spin-polarized vs non-spin, adsorbate coverage variants
  • Reproducible project organization for HPC-based research

Repository layout (organized for review)

Electronic_Structure/
├── README.md                       # portfolio-level overview (this file)
├── QuantumEspresso/
│   ├── README.md                   # QE workflow guide
│   ├── NbP_scf.in, NbP_nscf.in     # top-level example inputs
│   ├── NbP_bands.in, pp.*.in       # post-processing examples
│   ├── NbP_nspin/                  # non-spin baseline workflow
│   └── NbP_spin/                   # spin-polarized workflow
└── VASP/
    ├── README.md                   # VASP workflow map + case descriptions
    ├── nSOC_nH_S117/               # non-SOC, no-H configuration
    ├── nSOC_H_S117/                # non-SOC, H-adsorbed configuration
    ├── SOC_nH_S117/                # SOC, no-H configuration
    └── SOC_H_S117/                 # SOC, H-adsorbed configuration

Quick start (for reviewers)

If you are reviewing this repository for internships, graduate roles, or research positions:

  1. Open VASP/README.md to see complete workflow variants and folder naming conventions.
  2. Open QuantumEspresso/README.md for a compact NbP-focused QE pipeline.
  3. Inspect representative stage folders (Relaxation, SCF, Bandstructure, Wannier90, V2W, ZPE) for production-style inputs.

Workflow coverage

Area Examples in repository
Ground-state setup SCF/NSCF inputs, INCAR/KPOINTS/POSCAR stacks
Band calculations QE bands flow, VASP bandstructure stage folders
DOS/PDOS QE pp.dos / pp.pdos input-output traces
SOC/Spin analysis SOC and non-SOC + spin/non-spin configurations
Model building Wannier90 preparation and VASP-to-Wannier flow

Portfolio talking points (for interviews)

  • I can set up and compare multiple spin/SOC regimes for the same material system.
  • I maintain stage-separated workflows that make reruns and debugging easier.
  • I preserve input/output artifacts to support traceability and reproducibility.
  • I can bridge DFT outputs toward model Hamiltonian workflows (Wannier90/TB).

Suggested next enhancements

To make this portfolio even stronger for hiring managers:

  • Add one figure-based case study (band structure + short interpretation)
  • Add a reproducibility note per case (code version, pseudopotentials, cutoff/k-grid convergence)
  • Add lightweight scripts to parse and plot selected outputs automatically

Contact

If you are a recruiter, collaborator, or research group interested in this work, feel free to connect via my GitHub profile.