227 citations · 456 across the 33 of their papers we have counts for
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Maximizing the magnetic anisotropy of Dy complexes by fine tuning organic ligands: A systematic multireference high-throughput exploration of over 30k molecules
Lion Frangoulis, Lorenzo A. Mariano. Vu Ha Anh Nguyen, Zahra Khatibi +1
The design of the coordination environment of magnetic ions is key to achieving properties such as large magnetic anisotropy and slow magnetic relaxation, but a systematic explorat…
A first-principles linear response theory for open quantum systems and its application to Orbach and direct magnetic relaxation in Ln-based coordination polymers
Mikolaj Żychowicz, Jakub J. Zakrzewski, Szymon Chorazy +1
Single-Molecule Magnets (SMMs) exhibit slow magnetic relaxation as a result of axial magnetic anisotropy inhibiting spin-phonon transitions. In order to establish a direct link bet…
Raman relaxation in Yb(III) molecular qubits: non-trivial correlations between spin-phonon coupling and molecular structure
Giacomo Sansone, Lorenzo A. Mariano, Stefano Carretta +2
The coordination complexes of Yb(III) exhibit some of the longest spin coherence times among 4f compounds, making them a promising platform for molecular quantum technologies. Whil…
Efficient training of generative models from multireference simulations and its application to the design of Dy complexes with large magnetic anisotropy
Zahra Khatibi, Lorenzo A. Mariano, Lion Frangoulis +1
Generative machine learning models can potentially provide direct access to novel and relevant portions of the full chemical space, overcoming the cost of systematic sampling. Howe…
Generating new coordination compounds via multireference simulations, genetic algorithms and machine learning: the case of Co(II) molecular magnets
Lion Frangoulis, Zahra Khatibi, Lorenzo A. Mariano +1
The design of coordination compounds with target properties often requires years of continuous feedback loop between theory, simulations and experiments. In the case of magnetic mo…
The spin-phonon relaxation mechanism of single-molecule magnets in the presence of strong exchange coupling
Sourav Mondal, Julia Netz, David Hunger +5
Magnetic relaxation in coordination compounds is largely dominated by the interaction of the spin with phonons. Large zero-field splitting and exchange coupling values have been em…
The Mechanism of Spin-Phonon Relaxation in Endohedral Metallofullene Single Molecule Magnets
Tanu Sharma, Rupesh Kumar Tiwari, Sourav Dey +3
This study presents the first-ever investigation of spin-phonon coupling mechanisms in fullerene-based single-molecule magnets (SMMs) using ab initio CASSCF combined with DFT calcu…
A machine-learning framework for accelerating spin-lattice relaxation simulations
Valerio Briganti, Alessandro Lunghi
Molecular and lattice vibrations are able to couple to the spin of electrons and lead to their relaxation and decoherence. Ab initio simulations have played a fundamental role in s…
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…
Towards exact predictions of spin-phonon relaxation times: an ab initio implementation of open quantum systems theory
Alessandro Lunghi
Spin-phonon coupling is the main drive of spin relaxation and decoherence in solid-state semiconductors at finite temperature. Controlling this interaction is a central problem for…
Stiffness and atomic-scale friction in superlubricant MoS bilayers
Rui Dong, Alessandro Lunghi, Stefano Sanvito
By using ab-initio-accurate force fields and molecular dynamics simulations we demonstrate that the layer stiffness has profound effects on the superlubricant state of two-dimensio…
A complete ab initio view of Orbach and Raman spin-lattice relaxation in a Dysprosium coordination compound
Matteo Briganti, Fabio Santanni, Lorenzo Tesi +3
The unique electronic and magnetic properties of Lanthanides molecular complexes place them at the forefront of the race towards high-temperature single-ion magnets and magnetic qu…
Multiple Spin-Phonon Relaxation Pathways in a Kramer Single-Ion Magnet
Alessandro Lunghi, Stefano Sanvito
We present a first-principles investigation of spin-phonon relaxation in a molecular crystal of Co(II) single-ion magnets. Our study combines electronic structure calculations with…
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…