227 citations · 456 across the 33 of their papers we have counts for
6 papers · 1 filter
Ligand-field contributions to spin-phonon coupling in a family of Vanadium molecular qubits from multi-reference electronic structure theory
Alessandro Lunghi
Molecular electronic spins represent one of the most promising building blocks for the design of quantum computing architectures. However, the advancement of this technology requir…
Pushing the limits of atomistic simulations towards ultra-high temperature: a machine-learning force field for ZrB2
Yanhui Zhang, Alessandro Lunghi, Stefano Sanvito
Determining thermal and physical quantities across a broad temperature domain, especially up to the ultra-high temperature region, is a formidable theoretical and experimental chal…
Surfing multiple conformation-property landscapes via machine learning: Designing magnetic anisotropy
Alessandro Lunghi, Stefano Sanvito
The advent of computational statistical disciplines, such as machine learning, is leading to a paradigm shift in the way we conceive the design of new compounds. Today computationa…
First-principles investigation of spin-phonon coupling in vanadium-based molecular spin qubits
Andrea Albino, Stefano Benci, Lorenzo Tesi +5
Paramagnetic molecules can show long spin-coherence times, which make them good candidates as quantum bits. Reducing the efficiency of the spin-phonon interaction is the primary ch…
Electronic spin-spin decoherence contribution in molecular qubits by quantum unitary spin dynamics
Alessandro Lunghi, Stefano Sanvito
The realisation of quantum computers based on molecular electronic spins requires the design of qubits with very long coherence times, T2. Dephasing can proceed over several differ…
Spin-Phonon Relaxation in Molecular Qubits from First Principles Spin Dynamics
Alessandro Lunghi, Stefano Sanvito
The coupling between electronic spins and lattice vibrations is fundamental for driving relaxation in magnetic materials. The debate over the nature of spin-phonon coupling dates b…