#active space methods

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2 papers match

quant-ph2026

Embedded quantum computing for many-body surface reaction

Dedong Wan, Xiaopeng Li, Yi Fan +3

The paper presents QC-DFET, a quantum‑computing density‑functional embedding framework that maps surface‑reaction active spaces onto compact qubit Hamiltonians and uses measurement…

#quantum computing#density functional embedding#surface catalysis#active space methods

quant-ph2026

A Quantum-HPC Hybrid Workflow for Reaction-Center Electronic Dynamics: Application to a Cytochrome P450-Inspired Iron-Complex Model

Shintaro Maekawa, Takao Otsuka, Riku Masui +4

The paper presents a workflow that builds reduced Hamiltonians from SA-CASSCF calculations for a cytochrome P450‑inspired iron complex, maps them to quantum circuits, and runs mult…

#quantum computing#electronic dynamics#active space methods#reaction-center chemistry