Dft

Why Quantum Computers Simulate Molecules Better: VQE, QPE and the Limits of DFT and CCSD(T)

Quantum computers possess a structural advantage for molecular simulation by operating on the same quantum-mechanical rules that govern chemistry, outperforming classical methods like DFT and CCSD(T) for complex molecules. Algorithms such as VQE and future QPE promise higher accuracy and scalability for drug discovery and materials science where classical approaches falter.