Quantum computing for computational chemistry
Qubits: |0⟩, |1⟩, or superposition Quantum Gates: Hadamard, CNOT, Pauli, rotation Quantum Circuits: Sequence of gates
# Example: VQE framework for quantum chemistry
def vqe(ansatz, hamiltonian, optimizer):
"""
Find ground state energy using quantum computer.
ansatz: Parameterized quantum circuit
hamiltonian: Molecular Hamiltonian
optimizer: Classical optimizer
"""
def objective(params):
# Prepare quantum state
state = ansatz.apply(params)
# Measure expectation value
energy = hamiltonian.expectation(state)
return energy
return optimizer.minimize(objective)
# Ansatz circuits
ansatz_types = {
'UCCSD': 'Unitary coupled cluster',
'Hardware Efficient': 'Hardware-adapted layers',
'ADAPT': 'Iterative ansatz construction'
}