title: SIMPRE1.2: Considering the hyperfine and quadrupolar couplings and the nuclear spin bath decoherence.
abstract: SIMPRE is a fortran77 code which uses an effective electrostatic model of point charges to predict the magnetic behavior of rare-earth-based mononuclear complexes. In this article, we present SIMPRE1.2, which now takes into account two further phenomena. First, 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. Second, and 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 parameters manually. 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. © 2016 Wiley Periodicals, Inc.
authors.affiliation: Trinity College Dublin, College Green, Dublin 2, Ireland.
authors.forename: Salvador
authors.initials: S
authors.lastname: Cardona-Serra
authors.affiliation: Instituto De Ciencia Molecular (ICMol) Universidad De Valencia, C/Catedrático José Beltrán 2, Paterna, 46980, Spain.
authors.forename: Luis
authors.initials: L
authors.lastname: Escalera-Moreno
authors.affiliation: Instituto De Ciencia Molecular (ICMol) Universidad De Valencia, C/Catedrático José Beltrán 2, Paterna, 46980, Spain.|Institut De Chimie Moléculaire Et Des Matériaux D'orsay, CNRS, Université De Paris Sud 11, Orsay Cedex, 91405, France.
authors.forename: José J
authors.initials: JJ
authors.lastname: Baldoví
authors.affiliation: Instituto De Ciencia Molecular (ICMol) Universidad De Valencia, C/Catedrático José Beltrán 2, Paterna, 46980, Spain.
authors.forename: Alejandro
authors.initials: A
authors.lastname: Gaita-Ariño
authors.affiliation: Instituto De Ciencia Molecular (ICMol) Universidad De Valencia, C/Catedrático José Beltrán 2, Paterna, 46980, Spain.
authors.forename: Juan M
authors.initials: JM
authors.lastname: Clemente-Juan
authors.affiliation: Instituto De Ciencia Molecular (ICMol) Universidad De Valencia, C/Catedrático José Beltrán 2, Paterna, 46980, Spain.
authors.forename: Eugenio
authors.initials: E
authors.lastname: Coronado
keywords: crystal field Hamiltonian; magnetic properties; molecular magnetism; point charges model; single ion magnets