227 citations · 456 across the 33 of their papers we have counts for
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A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptive
Aaron Fitzpatrick, Anton Nykänen, N. Walter Talarico +4
We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) framework for efficie…
Spin-phonon decoherence in solid-state paramagnetic defects from first principles
Sourav Mondal, Alessandro Lunghi
Paramagnetic defects in diamond and hexagonal boron nitride possess a unique combination of spin and optical properties that make them prototypical solid-state qubits. Despite the…
Unravelling the contributions to spin-lattice relaxation in Kramers single-molecule magnets
Sourav Mondal, Alessandro Lunghi
The study of how spin interacts with lattice vibrations and relaxes to equilibrium provides unique insights on its chemical environment and the relation between electronic structur…
Spin-Phonon Relaxation in Magnetic Molecules: Theory, Predictions and Insights
Alessandro Lunghi
Magnetic molecules have played a central role in the development of magnetism and coordination chemistry and their study keeps leading innovation in cutting-edge scientific fields…
Predicting tensorial molecular properties with equivariant machine-learning models
Vu Ha Anh Nguyen, Alessandro Lunghi
Embedding molecular symmetries into machine-learning models is key for efficient learning of chemico-physical scalar properties, but little evidence on how to extend the same strat…