The possibility to use spin as a fundamental building block for quantum technologies
is conditional on our ability to generate coherent quantum states and coherently
drive them. Despite the success of some physical platforms based on spin, the
coherence of these systems is critically limited by temperature. The interaction
between spin and lattice vibrations, namely the spin-phonon coupling, is the main
limitation to spin coherence, and understanding this fundamental interaction plays
an important role in the design of highly coherent spin qubits. Despite its
importance, spin-phonon interaction is yet not understood. In this seminar, I will
show the progress in building a quantitative quantum theory of spin-phonon
decoherence for solid-state materials. I will explore the theoretical framework behind
relaxation theories and how it can be implemented in a fully non-parametric fashion
thanks to advanced electronic structure simulations. Results for several chemical
systems, ranging from molecules to solid-state defects and impurities, will be
presented in order to demonstrate that a universal understanding of spin-phonon
relaxation has been virtually achieved. I will then discuss how this information can be
integrated together with machine learning and high-throughput numerical
techniques to advance the design of new materials with ideal properties for quantum
technologies based on molecular spin qubits .
Jürgen Schnack