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

Context: 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 maintain

• Fecha de publicación: 2024
• Institución: Universidad del Rosario
• Repositorio: Repositorio EdocUR - U. Rosario
• Idioma: eng
• OAI Identifier: oai:repository.urosario.edu.co:10336/44816
• Acceso en línea: https://doi.org/10.1007/s00894-024-06070-4; https://repository.urosario.edu.co/handle/10336/44816
• Palabra clave: Catalysis; Computer Science Applications; Physical and Theoretical Chemistry; Organic Chemistry; Inorganic Chemistry; Computational Theory; Mathematics
• License: Attribution-NonCommercial-NoDerivatives 4.0 International