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Quantum states are described by wave functions whose phases cannot bedirectly measured, but which play a vital role in quantum effects such asinterference and entanglement. The loss of the relative phase information,termed decoherence, arises from the interactions between a quantum system andits environment. Decoherence is perhaps the biggest obstacle on the path toreliable quantum computing. Here we show that decoherence occurs even in anisolated molecule although not all phase information is lost via a theoreticalstudy of a central electron spin qubit interacting with nearby nuclear spins inprototypical magnetic molecules. The residual coherence, which ismolecule-dependent, provides a microscopic rationalization for the nuclear spindiffusion barrier proposed to explain experiments. The contribution of nearbymolecules to the decoherence has a non-trivial dependence on separation,peaking at intermediate distances. Molecules that are far away only affect thelong-time behavior. Because the residual coherence is simple to calculate andcorrelates well with the coherence time, it can be used as a descriptor forcoherence in magnetic molecules. This work will help establish designprinciples for enhancing coherence in molecular spin qubits and serve tomotivate further theoretical work.

Decoherence in Molecular Electron Spin Qubits: Insights from Quantum Many-Body Simulations