Quantum computation of molecular response properties

27 Jul 2020 Cai Xiaoxia Fang Wei-Hai Fan Heng Li Zhendong

Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with widespread applications in material and drug design. Classical simulation techniques in quantum chemistry are hampered by the exponential growth of the many-electron Hilbert space as the system size increases... (read more)

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  • CHEMICAL PHYSICS
  • QUANTUM PHYSICS