{"id":1541,"date":"2025-08-05T11:36:32","date_gmt":"2025-08-05T11:36:32","guid":{"rendered":"https:\/\/www.peter-zaspel.de\/?p=1541"},"modified":"2026-01-15T13:11:34","modified_gmt":"2026-01-15T13:11:34","slug":"pioneering-research-on-excitation-energy-transfer-in-light-harvesting-systems-published-in-advanced-theory-and-simulations","status":"publish","type":"post","link":"https:\/\/www.peter-zaspel.de\/?p=1541","title":{"rendered":"Pioneering Research on Excitation Energy Transfer in Light-Harvesting Systems Published in Advanced Theory and Simulations"},"content":{"rendered":"\n<p>D. Lyu, V. Vinod, M. Holzenkamp, Y. M. Holtkamp, S. Maity, C. R. Salazar, U. Kleinekath\u00f6fer, P. Zaspel. <a href=\"https:\/\/advanced.onlinelibrary.wiley.com\/doi\/10.1002\/adts.202500271\">Excitation Energy Transfer between Porphyrin Dyes on a Clay Surface: A Study Employing Multifidelity Machine Learning<\/a>. <em>Adv. Theory Simul., e00271, 2025. DOI: <\/em><a href=\"https:\/\/doi.org\/10.1002\/adts.202500271\"><em>10.1002\/adts.202500271<\/em><\/a><em>; also available as <\/em><a href=\"https:\/\/doi.org\/10.48550\/arXiv.2410.20551\"><em>arXiv.2410.20551<\/em><\/a><em>.<\/em><\/p>\n\n\n\n<p>Our research group is excited to announce the publication of our latest paper, &#8220;Excitation Energy Transfer between Porphyrin Dyes on a Clay Surface: A Study Employing Multifidelity Machine Learning,&#8221; in the journal <em>Advanced Theory and Simulations<\/em>. This work, authored by Dongyu Lyu, Vivin Vinod, Matthias Holzenkamp, Yannick Marcel Holtkamp, Sayan Maity, Carlos R. Salazar, Ulrich Kleinekath\u00f6fer, and Peter Zaspel, marks a significant advancement in computational chemistry and effective use of multifidelity methods in machine learning.<\/p>\n\n\n\n<p>The study presents an application of understanding excitation energy transfer within complex synthetic light-harvesting systems. Inspired by nature&#8217;s efficient mechanisms, the research focuses on modeling the intricate interactions of 90-atom porphyrin molecules arranged on an anionic clay surface.<\/p>\n\n\n\n<p><strong>Key Highlights of the Research:<\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><strong>High-Accuracy Modeling of Large Systems:<\/strong> The team successfully developed a computational framework to accurately model a large system, processing an extensive dataset of 640,000 molecular geometries. This was achieved while maintaining high-level quantum chemical precision, specifically reaching <strong>Density Functional Theory (DFT) accuracy<\/strong> with the def2-SVP basis set.<\/li>\n\n\n\n<li><strong>Revolutionizing Efficiency with Multifidelity Machine Learning (MFML):<\/strong> A central innovation of this work is the strategic integration of a novel multifidelity machine learning approach. This method dramatically enhanced computational efficiency, yielding <strong>over 800x <\/strong><strong>time savings<\/strong> compared to conventional high-fidelity calculations. By optimally leveraging data from multiple levels of theoretical fidelity, the MFML approach made the exploration of such a vast chemical space computationally feasible.<\/li>\n\n\n\n<li><strong>Insights into Energy Transfer:<\/strong> The findings provide crucial insights into the fundamental processes of excitation energy transfer among porphyrin dyes, demonstrating the immense potential of porphyrin-clay systems for energy applications.<\/li>\n<\/ul>\n\n\n\n<p>This publication underscores our group&#8217;s commitment to pushing the boundaries of computational modeling to solve complex challenges in materials science and energy research. We invite you to explore the full details of this pioneering work.<\/p>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>D. Lyu, V. Vinod, M. Holzenkamp, Y. M. Holtkamp, S. Maity, C. R. Salazar, U. Kleinekath\u00f6fer, P. Zaspel. Excitation Energy Transfer between Porphyrin Dyes on a Clay Surface: A Study Employing Multifidelity Machine Learning. Adv. Theory Simul., e00271, 2025. DOI:<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_import_markdown_pro_load_document_selector":0,"_import_markdown_pro_submit_text_textarea":"","footnotes":""},"categories":[1,6],"tags":[],"class_list":["post-1541","post","type-post","status-publish","format-standard","hentry","category-uncategorized","category-news"],"_links":{"self":[{"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/posts\/1541","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=1541"}],"version-history":[{"count":3,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/posts\/1541\/revisions"}],"predecessor-version":[{"id":1678,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/posts\/1541\/revisions\/1678"}],"wp:attachment":[{"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=1541"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=1541"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=1541"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}