Spin dynamics of individual molecular qubits.
Molecular qubits are the building blocks of the next-generation systems for quantum information processing. We develop and apply theoretical methods to characterize how molecular structure determines the spin dynamics to provide a rational route to the engineering of molecular quantum-coherent systems. We simulate the spin dynamics using open quantum system approaches to uncover how single qubit spin states can be protected from the disruptive interactions with the environment. The molecular structure-spin-coherence relation enables the structural tuning of molecular qubits, the implementation of optical spin control, and the development of novel experimental techniques.
Spin dynamics of molecular qubit arrays.
We develop theoretical methods to simulate the many-body dynamics of ensembles of molecular spin qubits. Using the new methods, we characterize the range of quantum dynamical behaviors of ensembles with different dimensionality, disorder, and environmental noise. We predict how the interactions with the nuclear spins and the molecular vibrations destroy the quantum correlations in the spin states and how quantum states with non-classical correlations can be created in realistic molecular environments. The new methods facilitate the application of molecular qubit ensembles in quantum information sciences, the interpretation of experimental observations, and the interfacing of molecular spin ensembles with other quantum platforms.
Finite-temperature quantum dynamics.
We develop ab initio theoretical approaches to the non-equilibrium many-body dynamics of molecular quantum systems. In the new methods, we incorporate the ability to simulate finite temperature and open quantum systems to directly characterize relaxation, decoherence, and thermalization in the system. We employ the thermo-field framework, which allows seamless extension of accurate quantum chemistry methods like coupled cluster theory and density matrix renormalization group theory to closed and open systems at finite temperature. With the new approaches, we characterize the correlated electronic and electron-vibrational dynamics of molecules.
Funding Support
Our research is made possible by the generous support of the following agencies
