Topological Materials via VQE
Reliability-first variational quantum eigensolver framework for screening topological superconductor candidates. Implements a 13-stage pipeline spanning Kitaev chain Hamiltonian construction, Jordan-Wigner qubit mapping, VQE optimization, and topological invariant computation including winding numbers and entanglement entropy. Integrates with the Materials Project API for candidate discovery and supports both Kitaev chain and experimental Rashba nanowire models.
More details
Topological superconductors host Majorana zero modes—exotic quasiparticles with potential applications in fault-tolerant quantum computing. This project develops a systematic VQE-based framework for identifying topological superconductor candidates by combining quantum simulation with model-aware physics diagnostics.
The pipeline constructs real-space Bogoliubov–de Gennes (BdG) Hamiltonians for the Kitaev chain model with configurable chemical potential (μ), hopping amplitude (t), and superconducting gap (Δ), including optional on-site disorder. These are mapped to qubit operators via Jordan-Wigner transformation using Qiskit’s SparsePauliOp, then optimized with VQE using hardware-efficient ansätze and BackendEstimatorV2.
Topological characterization includes momentum-space winding number computation (W = 1 in the topological phase |μ| < 2t, W = 0 in the trivial phase), entanglement entropy across bipartitions, and finite-size scaling analysis near the phase boundary. Classical exact diagonalization benchmarks validate all quantum results. An experimental Rashba nanowire model extends the framework toward realistic material parameters.
The project integrates with the Materials Project API for candidate screening and includes an active learning module for efficient material discovery. All runs log reproducibility artifacts: git hash, random seeds, package versions, and full parameter sets in HDF5 format. YAML-based configuration with typed runtime validation ensures deterministic, auditable execution.
A preflight doctor command verifies all dependencies before
execution. The framework enforces model invariants (num_sites ×
qubits_per_site = num_qubits) and supports both legacy and modern CLI
interfaces for the full 13-stage pipeline.
Key tools: Qiskit 2.x, PennyLane, NumPy, SciPy, Matplotlib, Materials Project API, SLURM/HPC