Variational Quantum Eigensolver (VQE)-style model to optimize the energy landscape of the FeMo cofactor system. Part2
VQE Variational Quantum Eigensolver (VQE)-style model to optimize the energy landscape of the FeMo cofactor system. ⚛️ What We'll Do We'll simulate the FeMoco cluster as a quantum Hamiltonian and use a variational quantum circuit to minimize the ground state energy , similar to how: VQE finds the lowest-energy electron configuration of a molecule. Simplified Model of FeMoC for VQE While the full FeMoco has a complex multielectron Hamiltonian, we’ll simulate a toy model capturing: 3 sites (qubits) representing key iron or molybdenum redox centers , A Hamiltonian H with coupling terms: H = Z 0 Z 1 + Z 1 Z 2 + X 0 + X 1 + X 2 This models: Redox coupling between centers ( Z Z terms), Electron tunneling/exchange ( X terms). š ️ Steps to Build the VQE Model Define the Hamiltonian (using Pauli operators). Build a parameterized quantum circuit (ansatz) . Use a classical optimizer to va...