227 citations · 456 across the 33 of their papers we have counts for
8 papers · 1 filter
Multireference Density Matrix Embedding for Spin-Phonon Relaxation
Shreya Verma, Antonio L. Mariano, Matthew R. Hermes +3
Spin-phonon coupling governs magnetic relaxation in numerous systems including single-molecule magnets and molecular spin qubits. In most cases, the accurate prediction of spin rel…
Triangulene-based diradicals as a blueprint for molecular quantum platforms with optical addressability and long spin coherence times
Arup Sarkar, Cathal Hogan, Conor Ryan +2
The identification of molecules that combine long spin coherence times and efficient spin-optical interfaces, ideally at room temperature, is pivotal towards the development of mol…
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…
Extending spin-lattice relaxation theory to three-phonon processes
Nilanjana Chanda, Alessandro Lunghi
Spin-lattice relaxation theory has been developed over almost a century, but some cardinal assumptions on the nature of the interactions involved have never been fully verified. Th…
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…
On the challenge of simulating dipolar contributions to spin relaxation with generalized cluster correlation expansion methods
Conor Ryan, Alessandro Lunghi
The study of spin decoherence is often performed by assuming that spin-phonon interactions lead to relaxation at high temperatures, and spin-spin dipolar interactions instead contr…