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

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

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dc.contributor.author	Cardona Serra, Salvador
dc.contributor.author	Escalera Moreno, Luis
dc.contributor.author	Baldoví, José J.
dc.contributor.author	Gaita Ariño, Alejandro
dc.contributor.author	Clemente Juan, Juan Modesto
dc.contributor.author	Coronado Miralles, Eugenio
dc.date.accessioned	2021-05-07T08:14:24Z
dc.date.available	2021-05-08T04:45:05Z
dc.date.issued	2016	es_ES
dc.identifier.citation	Cardona‐Serra, S., Escalera‐Moreno, L., Baldoví, J.J., Gaita‐Ariño, A., Clemente‐Juan, J.M., Coronado, E.. (2016) SIMPRE1.2: Considering the hyperfine and quadrupolar couplings and the nuclear spin bath decoherence. Journal of Computational Chemistry, 37 (13):1238-1244.	es_ES
dc.identifier.uri	https://hdl.handle.net/10550/79240
dc.description.abstract	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.	es_ES
dc.description.abstract	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.	en_US
dc.language.iso	en	es_ES
dc.title	SIMPRE1.2: Considering the hyperfine and quadrupolar couplings and the nuclear spin bath decoherence	es_ES
dc.type	journal article	es_ES
dc.subject.unesco	UNESCO::QUÍMICA	es_ES
dc.identifier.doi	10.1002/jcc.24296	es_ES
dc.identifier.idgrec	111586	es_ES
dc.accrualmethod	-	es_ES
dc.embargo.terms	0 days	es_ES
dc.relation.projectID	ERC/Advanced Grant SPINMOL	es_ES
dc.relation.projectID	ERC/ Consolidator Grant DECRESIM	es_ES
dc.relation.projectID	MINECO/MAT2014-56143-R	es_ES
dc.relation.projectID	MINECO/CTQ2014-52758-P	es_ES
dc.relation.projectID	GVA/Prometeo	es_ES
dc.relation.projectID	GVA/ISIC	es_ES