KLD: A Program to Elucidate the Localization of the Fermi and Coulomb Holes in Molecular Systems

KLD: A Program to Elucidate the Localization of the Fermi and Coulomb Holes in Molecular Systems | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article KLD: A Program to Elucidate the Localization of the Fermi and Coulomb Holes in Molecular Systems Valeria Bedoya, Vladimir Rodríguez, Luis Rincón, Cesar Zambrano, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4432491/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 29 Jul, 2024 Read the published version in Journal of Molecular Modeling → Version 1 posted 4 You are reading this latest preprint version Abstract The present paper contains a detailed description of the design and implementation of the program KLD, which was primarily developed to elucidate electron localization in molecular systems by evaluating the information content of electron-pair density functions. In our method, the electron-pair conditional density is compared with the electron density by means of the Kullback-Leibler divergence. After briefly introducing the importance of possessing appropriate means to study electron localization and providing some theoretical background, the algorithm and code are thoroughly described. A subsequent section describes a recent implementation of the program aimed at reducing computational costs. Moreover, results on the time scaling and speedup obtained for a set of simple molecules are thoroughly discussed. The obtained data show that our most recent version of our code computes electron localization approximately an order of magnitude faster compared to older versions. Conditional Electron-Pair Density Information Theory Electron Localization Fermi hole Coulomb hole Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 29 Jul, 2024 Read the published version in Journal of Molecular Modeling → Version 1 posted Editorial decision: Revision requested 20 May, 2024 Editor assigned by journal 20 May, 2024 Submission checks completed at journal 20 May, 2024 First submitted to journal 16 May, 2024 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-4432491","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":304608482,"identity":"92f42f63-5cbe-48f8-b01e-4fd8d86016a6","order_by":0,"name":"Valeria Bedoya","email":"","orcid":"","institution":"Universidad San Francisco de Quito (USFQ)","correspondingAuthor":false,"prefix":"","firstName":"Valeria","middleName":"","lastName":"Bedoya","suffix":""},{"id":304608483,"identity":"676379c7-f22c-4a7d-8978-378333be6a4a","order_by":1,"name":"Vladimir Rodríguez","email":"","orcid":"","institution":"Universidad San Francisco de Quito (USFQ)","correspondingAuthor":false,"prefix":"","firstName":"Vladimir","middleName":"","lastName":"Rodríguez","suffix":""},{"id":304608484,"identity":"09ad9407-f92d-46ec-8c1c-e456ae310e9d","order_by":2,"name":"Luis Rincón","email":"","orcid":"","institution":"Universidad San Francisco de Quito (USFQ)","correspondingAuthor":false,"prefix":"","firstName":"Luis","middleName":"","lastName":"Rincón","suffix":""},{"id":304608486,"identity":"3415a7ca-fe89-412e-bd83-5467aaeaa7ed","order_by":3,"name":"Cesar Zambrano","email":"","orcid":"","institution":"Universidad San Francisco de Quito (USFQ)","correspondingAuthor":false,"prefix":"","firstName":"Cesar","middleName":"","lastName":"Zambrano","suffix":""},{"id":304608487,"identity":"daf3e79d-eb14-4f1b-b28a-498c91bba2d4","order_by":4,"name":"Luis Eduardo Seijas","email":"","orcid":"","institution":"Universidad del Rosario","correspondingAuthor":false,"prefix":"","firstName":"Luis","middleName":"Eduardo","lastName":"Seijas","suffix":""},{"id":304608488,"identity":"15165ba9-b328-4680-848d-c87116591528","order_by":5,"name":"F. 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