BEGIN:VCALENDAR VERSION:2.0 PRODID:-//CERN//INDICO//EN BEGIN:VEVENT SUMMARY:Multiscale Modeling with Explicit Embedding Approaches in FHI-aims DTSTART:20260225T143000Z DTEND:20260226T173000Z DTSTAMP:20260508T111300Z UID:indico-event-17@events.ms1p.org CONTACT:aims-coordinators@ms1p.org DESCRIPTION:Speakers: Gabriel A. Bramley (Cardiff University\, UK)\, Andre w J. Logsdail (Cardiff University\, UK)\n\n\n\n \n\n\nWatch on YouTube\n\ nWatch on KouShare\n\nJoin us for this webinar\, consisting of expert talk s and interactive hands-on sessions\, on explicit embedding methods and th eir implementation in FHI-aims for the efficient simulation of complex mol ecular and periodic systems.\nA fundamental issue we often face is that th e systems we wish to study are too large for highly accurate methods. Whil e high-level quantum mechanical calculations provide exceptional accuracy for electronic structure\, their scaling with system size makes applicatio ns to realistic chemical systems computationally prohibitive. This challen ge is particularly acute when studying catalytic active sites\, defects in materials\, or reactive regions within large molecular environments\, whe re the chemistry of interest is localized to a small region.\nEmbedding me thods address this challenge through a hierarchical approach that partitio ns the system into distinct regions treated at different levels of theory. By localizing the computationally expensive\, high-accuracy calculations to the chemically active region while representing the wider environment w ith less expensive methods\, embedding approaches enable the study of comp lex systems that would otherwise be intractable. Explicit embedding retain s atomistic detail of the environment\, with basis centres (typically atom ic sites) that can be represented through various approaches including mul tipolar charges\, pseudopotentials\, or hierarchical basis representations . This contrasts with implicit embedding approaches\, which model the envi ronment as a continuous medium with dielectric properties.\nThis webinar w ill explore both the theoretical foundations and practical applications of explicit embedding\, progressing from quantum mechanics/molecular mechani cs (QM/MM) approaches to QM/QM methodologies. Andrew J. Logsdail will intr oduce explicit embedding in FHI-aims\, with a focus on QM/MM approaches. H e will demonstrate how these methods enable accurate calculations of compl ex systems\, including heterogeneous catalysts\, at reasonable computation al cost.\nBuilding on these QM/MM foundations\, Gabriel A. Bramley will ex tend the discussion to QM/QM embedding\, where different regions are treat ed with different levels of quantum mechanical theory\, through the recent ly developed EmbASI framework\, which allows for projection-based embeddin g with FHI-aims using the Atomic Simulation Interface (ASI). This approach facilitates both density functional theory in density functional theory ( DFT-in-DFT) and wavefunction-in-DFT embedding calculations. The talk will show how EmbASI can achieve significant computational speedups\, up to 50% acceleration in some cases\, while maintaining accuracy within a few kJ/m ol of full high-level calculations.\nThe accompanying online tutorial make s these advanced embedding techniques accessible to both computational exp erts and those new to multiscale modeling who want to leverage hierarchica l quantum mechanics for materials design and chemical discovery.\nWhat wil l be covered?\n\n\nDiscover the fundamental principles of explicit embeddi ng\, including QM/MM calculations with FHI-aims.\n\n\nLearn about the EmbA SI framework for efficient QM/QM calculations.\n\n\nParticipate in a guide d hands-on tutorial using our cloud-based resources to run explicit embedd ing workflows with FHI-aims.\n\n\nBoth the webinar and hands-on session ar e free to attend without registration. The hands-on session addresses novi ce users of FHI-aims\, but may also be interesting to experienced users. F ollowing along and running the calculations in the AWS cloud is completel y free\, allowing you to gain practical experience with FHI-aims. \nWe pr ovide resources for running the calculations during the hands-on session\, but you need to register in advance to obtain access to the compute resou rces.\nRegister now!\nSpeakers:\nTalk 1: Embedding approaches for multisca le atomistic simulations of solid-state systems\nAndrew J. Logsdail\nReade r in Catalytic and Computational Chemistry\, Cardiff University\, UK\nTalk 2: QM-in-QM Embedding with the EmbASI Pythonic Wrapper\nGabriel A. Bramle y\nPostdoctoral Research Associate\, Cardiff University\, UK\n\nWhen? \n\ n\n\n\nWebinar Talks + Q&A\nWednesday\, 25.02.2026:\n09:30 - 11:00 EST (US A East)\n15:30 - 17:00 CET (Europe)\n20:00 - 21:30 IST (India)\n \n\n\nHa nds-On and Discussions Session 1\nThursday\, 26.02.2026:\n09:00 - 10:30 CE T (Europe)\n13:30 - 15:00 IST (India)\n16:00 - 17:30 CST (China)\n17:00 - 18:30 JST (Japan)\n\n\nHands-On and Discussions Session 2\nThursday\, 26.0 2.2026:\n07:00 - 08:30 PST (USA Pacific)\n10:00 - 11:30 EST (USA East)\n16 :00 - 17:30 CET (Europe)\n \n\n\n\n\n\nPlease choose the hands-on and dis cussion block that fits your schedule the best. The hands-on session will assume a basic understanding of the FHI-aims input files. If you don't ha ve experience with FHI-aims\, you can learn the first steps from this shor t YouTube video:The Basics of FHI-aims\n\nhttps://events.ms1p.org/event/17 / LOCATION:Zoom: https://us06web.zoom.us/j/82570434598 URL:https://events.ms1p.org/event/17/ END:VEVENT END:VCALENDAR