Next-Generation Materials Design

# Quantum Materials Discovery Pipeline
from qiskit import QuantumCircuit, Aer, execute
from qiskit.algorithms import VQE
from qiskit.circuit.library import TwoLocal
import numpy as np

class QuantumMaterialsSimulator:
    def __init__(self, atoms, electrons):
        self.atoms = atoms
        self.electrons = electrons
        self.qubits = self.calculate_qubits()
        
    def create_hamiltonian(self):
        """Generate molecular Hamiltonian"""
        # Coulomb interactions
        H_coulomb = self.coulomb_operator()
        # Exchange interactions
        H_exchange = self.exchange_operator()
        # Kinetic energy
        H_kinetic = self.kinetic_operator()
        
        return H_coulomb + H_exchange + H_kinetic
    
    def optimize_structure(self):
        """Find ground state configuration"""
        ansatz = TwoLocal(self.qubits, 'ry', 'cz', 
                         entanglement='full', reps=3)
        
        optimizer = COBYLA(maxiter=500)
        vqe = VQE(ansatz, optimizer, quantum_instance=backend)
        
        result = vqe.compute_minimum_eigenvalue(self.hamiltonian)
        return self.decode_structure(result)
    
    def predict_properties(self, structure):
        """Calculate material properties"""
        properties = {
            'band_gap': self.calculate_band_gap(structure),
            'conductivity': self.calculate_conductivity(structure),
            'stability': self.calculate_stability(structure),
            'synthesizability': self.ml_predict_synthesis(structure)
        }
        return properties

# Simulate novel superconductor
simulator = QuantumMaterialsSimulator(
    atoms=['Cu', 'O', 'H'],
    electrons=127
)

material = simulator.optimize_structure()
properties = simulator.predict_properties(material)

print(f"Discovered: {material.formula}")
print(f"Critical Temperature: {properties['Tc']}K")
print(f"Synthesis Score: {properties['synthesizability']}")