Semiquantum versus quantum methods for grazing-incidence fast-atom diffraction: Influence of the wave-packet size

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dc.contributor.authorMuzas, Alberto S.
dc.contributor.authorFrisco, Leandro
dc.contributor.authorBocan, Gisela A.
dc.contributor.authorDíaz Blanco, Cristina
dc.contributor.authorGravielle, María Silvia
dc.date.accessioned2024-07-10T11:11:51Z
dc.date.available2024-07-10T11:11:51Z
dc.date.issued2024-04-22
dc.description.abstractTo take full advantage of the capabilities of grazing-incidence fast-atom diffraction (GIFAD) as an experimental technique for analyzing surfaces and phenomena that occur on them, versatile theoretical tools are needed that accurately describe the experiments while allowing a simple but meaningful interpretation at a reasonable computational cost. During the last years, the semiquantum method named surface initial value representation (SIVR) has been postulated to fill this room. However, to date, SIVR has not yet been validated using full quantum calculations as a reference. Here, we have contrasted GIFAD simulations performed with the SIVR approach with those obtained with the full quantum method known as multiconfiguration time-dependent Hartree (MCTDH), taking into account the influence of the size of the initial wave packet. Our comparative study, using GIFAD for the He-LiF(001) system as a benchmark, shows a very good agreement, both qualitative and quantitative, between SIVR and MCTDH simulated diffraction spectra, under different incidence conditions. These findings support the use of SIVR as a versatile theoretical tool to extract as much accurate information as possible from GIFAD experiments.
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipMinisterio de Ciencia e Innovación (España)
dc.description.statuspub
dc.identifier.citationSemiquantum versus quantum methods for grazing-incidence fast-atom diffraction: Influence of the wave-packet size. A. S. Muzas, L. Frisco, G. A. Bocan, C. Díaz , and M. S. Gravielle. Phys. Rev. A 109, 042823, (2024). DOI: 10.1103/PhysRevA.109.042823
dc.identifier.doi10.1103/PhysRevA.109.042823
dc.identifier.officialurlhttps://doi.org/10.1103/PhysRevA.109.042823
dc.identifier.relatedurlhttps://journals.aps.org/pra/abstract/10.1103/PhysRevA.109.042823
dc.identifier.urihttps://hdl.handle.net/20.500.14352/105919
dc.journal.titlePhysical Review A
dc.language.isoeng
dc.page.final042823-12
dc.page.initial042823-1
dc.publisherAmerican Physical Society
dc.relation.projectIDinfo:eu-repo/grantAgreeement/MICINN/PID2022-138288NB-C3
dc.rights.accessRightsrestricted access
dc.subject.cdu53
dc.subject.keywordGrazing-incidence fast-atom diffraction
dc.subject.keywordSemiquantum method
dc.subject.keywordQuantum method
dc.subject.ucmFísica (Física)
dc.subject.unesco22 Física
dc.titleSemiquantum versus quantum methods for grazing-incidence fast-atom diffraction: Influence of the wave-packet size
dc.typejournal article
dc.type.hasVersionAM
dc.volume.number109
dspace.entity.typePublication
relation.isAuthorOfPublication340a9e67-3487-41f5-a6e1-fbd2be739b26
relation.isAuthorOfPublication.latestForDiscovery340a9e67-3487-41f5-a6e1-fbd2be739b26
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