12 papers
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…