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DTSTART:19960101T000000 END:STANDARD BEGIN:STANDARD TZNAME:GMT TZOFFSETFROM:+0100 TZOFFSETTO:+0000 DTSTART:19961027T020000 RRULE:FREQ=YEARLY;BYMONTH=10;BYDAY=-1SU END:STANDARD END:VTIMEZONE BEGIN:VEVENT DTSTAMP:20260504T150753Z DTSTART;VALUE=DATE-TIME:20240122T130000 DTEND;VALUE=DATE-TIME:20240122T140000 SUMMARY:WCPM Seminar: Ben Hourahine (Strathclyde) TZID:Europe/London UID:20240122-8a1785d78c1a55c0018c1aa498e86910@warwick.ac.uk CREATED:20231221T133848Z DESCRIPTION:Title: Large scale approximate quantum models for materials\, molecules and interfaces Abstract: In this seminar I will review some o f the recent developments in density-functional derived semi-empirical m odels for large size or long time-scale modelling of systems where elect ronic structure is important. These methods are 2 – 3 orders of magnitud e faster than the common choice of density functional theory\, but are c apable of capturing reactive chemistry or complex electronic states whic h are challenging to describe with classical potentials. Similarly\, unl ike many machine learning based models\, these methods use approximate b ut physically derived descriptions of interactions\, constraining the re sults of the model. Focussing on the DFTB+ code (https://dftbplus.org/)\ , some of the recent and near term developments in this area will be dis cussed on the build-up to the next methods paper to follow on from [1] i n about 2 years time. I will also briefly talk about some of the longer term multi-physics extensions of the code\, for example for correlated e lectronic systems or high performance Maxwell solvers [2]. 1. B. Hourahi ne et al.\, “DFTB+\, a software package for efficient approximate densit y functional theory based atomistic simulations” J. Chem. Phys. 2020\; 1 52\, 124101. https://doi.org/10.1063/1.5143190 2. F. Papoff and B. Houra hine\, "Geometrical Mie theory for resonances in nanoparticles of any sh ape\," Opt. Express 2011\; 19\, 21432. https://doi.org/10.1364/OE.19.021 432 Bio: I started the DFTB+ project (https://www.dftbplus.org) in 2004 to develop a modern implementation of the semi-empirical density functio nal based tight binding method. See B. Hourahine et al.\, J. Chem. Phys. 2020\; 152\, 124101. https://doi.org/10.1063/1.5143190 for an overview of recent features. I have also developed new methods for accurate elect romagnetic and plasmonic calculations\, plus tools for modelling kinetic processes in crystal growth and annealing. To join the meeting online C lick here to join the meeting. LOCATION:A205B\, School of Engineering URL:/fac/sci/wcpm/seminars/ ATTACH:/fac/sci/wcpm/seminars/ CATEGORIES:WCPM LAST-MODIFIED:20231221T133848Z ORGANIZER;CN=Sarah Jarratt: END:VEVENT END:VCALENDAR