SIMPRE1.2: Considering the hyperfine and quadrupolar couplings and the nuclear spin bath decoherence

SIMPRE is a fortran77code which uses an effective electrostatic model of point charges to predict the magnetic behavior of rare-earth-based mononuclear complexes. In this manuscript, we present SIMPRE1.2, which now takes into account two further phenomena.Firstly, SIMPRE now considers the hyperfine and quadrupolar interactions within the rare-earth ion, resulting in a more complete and realistic set of energy levels and wave functions. Secondly,and in order to widen SIMPRE’s predictive capabilities regarding potential molecular spin qubits, it now includes a routine that calculates an upper-bound estimate of the decoherence time considering only the dipolar coupling between the electron spin and the surrounding nuclear spin bath. Additionally, SIMPRE now allows the user to introduce the crystal field parameter smanually. Thus,we are able to demonstrate the new features using as examples (i) a Gd-based mononuclear complex known for its properties both as a Single Ion Magnet and as a coherent qubit and (ii) an Er-based mononuclear complex. ERC Advanced Grant SPINMOL ERC Consolidator Grant DECRESIM MINECO MAT2014-56143-R MINECO CTQ2014-52758-P Prometeo (Generalitat Valenciana ) ISIC (Generalitat Valenciana) SIMPRE is a fortran77code which uses an effective electrostatic model of point charges to predict the magnetic behavior of rare-earth-based mononuclear complexes. In this manuscript, we present SIMPRE1.2, which now takes into account two further phenomena.Firstly, SIMPRE now considers the hyperfine and quadrupolar interactions within the rare-earth ion, resulting in a more complete and realistic set of energy levels and wave functions. Secondly,and in order to widen SIMPRE’s predictive capabilities regarding potential molecular spin qubits, it now includes a routine that calculates an upper-bound estimate of the decoherence time considering only the dipolar coupling between the electron spin and the surrounding nuclear spin bath. Additionally, SIMPRE now allows the user to introduce the crystal field parameter smanually. Thus,we are able to demonstrate the new features using as examples (i) a Gd-based mononuclear complex known for its properties both as a Single Ion Magnet and as a coherent qubit and (ii) an Er-based mononuclear complex.