Description
Fault-tolerant quantum computers have the potential to enable predictive simulations of strongly correlated materials beyond the capabilities of classical computation. However, connecting realistic electronic structure calculations to concrete fault-tolerant resource estimates remains an open challenge. In this work, we present an end-to-end workflow that bridges this gap, beginning with ab initio calculations and culminating in explicitly compiled quantum circuits for fault-tolerant simulation.
Starting from the crystal structure of a given material, we construct material-specific, second-quantized Wannier Hamiltonians with screened electron-electron interactions using Quantum ESPRESSO, Wannier90, and RESPACK. These electronic Hamiltonians are mapped to qubit representations and utilized to generate explicit, fully compiled circuits for both qubitized Quantum Phase Estimation (QPE) and Quantum Singular Value Transformation (QSVT)-based time evolution. Rather than relying solely on asymptotic complexity estimates, our approach synthesizes the underlying quantum circuits directly, enabling a precise analysis of logical qubit requirements, T-gate counts, and circuit depth for a target architecture.
Our workflow establishes a rigorous bridge between first-principles condensed matter modeling and fault-tolerant quantum algorithm design, providing a practical framework for assessing the true feasibility of quantum simulation for realistic materials.
| I am the presenting author | Yes |
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