{"id":167166,"date":"2023-07-09T02:25:46","date_gmt":"2023-07-09T07:25:46","guid":{"rendered":"https:\/\/lifeboat.com\/blog\/2023\/07\/machine-learning-enables-accurate-electronic-structure-calculations-at-large-scales-for-material-modeling"},"modified":"2023-07-09T02:25:46","modified_gmt":"2023-07-09T07:25:46","slug":"machine-learning-enables-accurate-electronic-structure-calculations-at-large-scales-for-material-modeling","status":"publish","type":"post","link":"https:\/\/lifeboat.com\/blog\/2023\/07\/machine-learning-enables-accurate-electronic-structure-calculations-at-large-scales-for-material-modeling","title":{"rendered":"Machine learning enables accurate electronic structure calculations at large scales for material modeling"},"content":{"rendered":"<p><a class=\"aligncenter blog-photo\" href=\"https:\/\/lifeboat.com\/blog.images\/machine-learning-enables-accurate-electronic-structure-calculations-at-large-scales-for-material-modeling.jpg\"><\/a><\/p>\n<p>The arrangement of electrons in matter, known as the electronic structure, plays a crucial role in fundamental but also applied research, such as drug design and energy storage. However, the lack of a simulation technique that offers both high fidelity and scalability across different time and length scales has long been a roadblock for the progress of these technologies.<\/p>\n<p>Researchers from the Center for Advanced Systems Understanding (CASUS) at the Helmholtz-Zentrum Dresden-Rossendorf (HZDR) in G\u00f6rlitz, Germany, and Sandia National Laboratories in Albuquerque, New Mexico, U.S., have now pioneered a machine learning\u2013based simulation method that supersedes traditional electronic structure simulation techniques.<\/p>\n<p>Their Materials Learning Algorithms (MALA) software stack enables access to previously unattainable length scales. The work is published in the journal npj Computational Materials.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>The arrangement of electrons in matter, known as the electronic structure, plays a crucial role in fundamental but also applied research, such as drug design and energy storage. However, the lack of a simulation technique that offers both high fidelity and scalability across different time and length scales has long been a roadblock for the [\u2026]<\/p>\n","protected":false},"author":556,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[11,41,6],"tags":[],"class_list":["post-167166","post","type-post","status-publish","format-standard","hentry","category-biotech-medical","category-information-science","category-robotics-ai"],"_links":{"self":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts\/167166","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/users\/556"}],"replies":[{"embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/comments?post=167166"}],"version-history":[{"count":0,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts\/167166\/revisions"}],"wp:attachment":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/media?parent=167166"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/categories?post=167166"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/tags?post=167166"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}