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KLD: a program to elucidate the localization of the Fermi and Coulomb holes in molecular systems

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dc.creatorBedoya, Valeriaspa
dc.creatorRodríguez, Vladimirspa
dc.creatorRincón, Luisspa
dc.creatorZambrano, Cesarspa
dc.creatorSeijas, Luisspa
dc.creatorTorres, F. Javierspa
dc.date.accessioned2025-01-26T18:31:33Z
dc.date.available2025-01-26T18:31:33Z
dc.date.created2024-08-01spa
dc.date.issued2024-08-01spa
dc.descriptionContext: The electron localization is a concept that allows scientists to better understand the physical and chemical properties of electronic systems. It is associated with the propensity of electron pairs with opposite spins to accumulate as well as with their response to external perturbations. This paper contains a detailed description of the design and implementation of the program KLD, which was primarily developed in our research group to elucidate electron localization in molecular systems by evaluating the information content of electron-pair density functions. KLD employs two information-based functions as a real space measure of the Fermi and Coulomb holes for same-spin electrons and shows a better resolution as compared to other methods (i.e., ELF). Information about the acceleration of the code is also included in the present work, being noticeable the reduction of wall-time calculation and the error calculation between versions. Methods: KLD was designed to be easy to use, extend, and maintainspa
dc.descriptionthus, many principles of modern software development, extensive testing, and package management were adopted. The latest version of the KLD program was created utilizing the Compute Unified Device Architecture (CUDA) version, which allows it to use the computational capacity of NVIDIA Graphics Processing Units (GPUs) for processing purposes. The electron-pair conditional density was calculated from the canonical molecular orbitals obtained at the HF/6-31G(2df,p) level, or alternatively the natural orbitals in the case of explicit correlated wavefunctions computed at the MP2/6-31G(2df,p)//HF/6-31G(2df,p) level.spa
dc.format.mimetypeapplication/pdfspa
dc.identifier.doihttps://doi.org/10.1007/s00894-024-06070-4spa
dc.identifier.urihttps://repository.urosario.edu.co/handle/10336/44816
dc.language.isoengspa
dc.publisherJournal of Molecular Modelingspa
dc.relation.ispartofJournal of Molecular Modelingspa
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalspa
dc.rights.accesRightsinfo:eu-repo/semantics/openAccessspa
dc.rights.accesoAbierto (Texto Completo)spa
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/spa
dc.sourceJournal of Molecular Modelingspa
dc.source.instnameinstname:Universidad del Rosariospa
dc.source.reponamereponame:Repositorio Institucional EdocURspa
dc.subjectCatalysisspa
dc.subjectComputer Science Applicationsspa
dc.subjectPhysical and Theoretical Chemistryspa
dc.subjectOrganic Chemistryspa
dc.subjectInorganic Chemistryspa
dc.subjectComputational Theoryspa
dc.subjectMathematicsspa
dc.titleKLD: a program to elucidate the localization of the Fermi and Coulomb holes in molecular systemsspa
dc.typearticlespa
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersionspa
dc.type.spaArtículospa
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