⚗️ Quantum Chemistry Simulation
Simulate molecular systems and predict chemical properties
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⚗️ Chemistry Meets Quantum
Simulating molecules classically is exponentially hard—a 100-electron system requires 2¹⁰⁰ basis states. Quantum computers naturally represent quantum systems, making molecular simulation one of the most promising applications for near-term quantum advantage.
💡 Why Quantum Chemistry?
Understanding molecular behavior enables drug discovery, materials design, and catalyst optimization. Classical methods struggle beyond ~30 electrons, but quantum algorithms like VQE (Variational Quantum Eigensolver) can simulate larger systems efficiently.
🎯 What You'll Learn
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Fermionic Mappings
Convert electrons to qubits
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VQE Algorithm
Find ground state energies
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Molecular Hamiltonians
Electronic structure theory
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Real Applications
Drug design and materials
📚 The Challenge
Exponential Scaling
Classical: 2n wavefunction amplitudes for n electrons
Electron Correlation
Mean-field methods miss interactions critical for accuracy
Quantum Advantage
Quantum: O(n) qubits for n orbitals, polynomial resources
🧪 Example Molecules
Hydrogen4 qubits
H₂ • E₀ = -1.137 Ha
Lithium Hydride12 qubits
LiH • E₀ = -7.882 Ha
Water14 qubits
H₂O • E₀ = -76.127 Ha
Beryllium Hydride14 qubits
BeH₂ • E₀ = -15.645 Ha