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SIMPRE1.2: Considering the hyperfine and quadrupolar couplings and the nuclear spin bath decoherence
Author(s) -
CardonaSerra Salvador,
EscaleraMoreno Luis,
Baldoví José J.,
GaitaAriño Alejandro,
ClementeJuan Juan M.,
Coronado Eugenio
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24313
Subject(s) - quantum decoherence , hyperfine structure , qubit , spin (aerodynamics) , physics , dipole , coupling (piping) , quantum mechanics , atomic physics , materials science , quantum , metallurgy , thermodynamics
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.