Largest molecular quantum computation performed
Sam Lemonick · C&EN Global Enterprise · 2020
Researchers have used a quantum computer to model the electronic energy of diazene isomerization ( 2020, DOI: ). The scientists and other experts say the demonstration will be a building block for more complex simulations. Classical computers encode information using bits, which can toggle between two states: 0 or 1. That means they can only encode approximations of electrons, which exist in quantum superpositions. Quantum bits (qubits) also exist in a superposition of states, meaning that one qubit can exactly represent one electron. Exact solutions on classical computers are impossible, but quantum computers may be capable of them. Researchers have previously modeled electronic states of simple atomic and . Google scientists have now successfully performed Hartree-Fock simulations of diazene isomerization using 10- and 12-qubit systems. Both were able to accurately predict transition-state energies as the molecule changed conformations. Current quantum computers are prone to errors, so the group paired Google’s