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DTSTART;TZID=Europe/London:20250304T160000
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DTSTAMP:20260410T115558
CREATED:20250204T123757Z
LAST-MODIFIED:20250213T120909Z
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SUMMARY:TYC Highlight Seminar: Dispersion-corrected density-functional theory\, molecular crystals and interfaces of layered materials - Erin Johnson\, Dalhousie University
DESCRIPTION:TYC Highlight Seminar: Dispersion-corrected density-functional theory\, molecular crystals and interfaces of layered materials – Erin Johnson\, Dalhousie University Share on X\n\n\n\n\nRegistration is free but required. \n\n\n\n\nRegister here\n\n\n\n\nAbstract: \n\n\n\nInclusion of London dispersion in density-functional calculations is now standard practice in computational chemistry and materials science. In this talk\, we review how the dispersion energy can be written as an asymptotic series expansion from perturbation theory\, which can be added to the self-consistent density-functional energy. We will then focus on the exchange-hole dipole moment (XDM) model\, in which the dispersion coefficients are non-empirical and depend directly on the electron density and related properties. XDM can be used in conjunction with hybrid density functionals to provide highly accurate results for main-group thermochemistry\, van der Waals complexes\, and molecular crystals. Applications to molecular crystal structure prediction (CSP) will be highlighted\, including the CSP blind tests\, as well as to modeling interfaces of various metals with the layered semiconductor\, molybdenum disulfide.
URL:https://thomasyoungcentre.org/event/tyc-highlight-seminar-erin-johnson-dalhousie-university/
LOCATION:LG11 Lecture Room\, Bentham House\, UCL\, 4-8 ENDSLEIGH GARDENS\, LONDON\, WC1H 0EG
CATEGORIES:Main event
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DTSTART;TZID=Europe/London:20250319T150000
DTEND;TZID=Europe/London:20250319T160000
DTSTAMP:20260410T115559
CREATED:20250314T111652Z
LAST-MODIFIED:20250314T112732Z
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SUMMARY:TYC Journal Club: Interplay between ferroelectricity and metallicity in BaTiO3
DESCRIPTION:TYC Journal Club: Interplay between ferroelectricity and metallicity in BaTiO3 Share on X\n\n\n\n\nJoin us on Monday 20 June at 11am on Zoom. \n\n\n\nIn this meeting\, Teo Cobos will discuss the paper Interplay between ferroelectricity and metallicity in BaTiO3\, authored by Prof. Nicola Spaldin FRS\, a professor of materials science at ETH Zurich\, known for her pioneering research on multiferroics. \n\n\n\nTeo will give a brief introduction to ferroelectrics to make the paper easier to follow\, come along if you would like to see how molecular modelling is applied to different fields (in a more digestible way). \n\n\n\nHope to see you all there!
URL:https://thomasyoungcentre.org/event/tyc-journal-club-interplay-between-ferroelectricity-and-metallicity-in-batio3/
LOCATION:UCL Physics E3/7\, Gower Place\, London\, WC1E6 BN\, United Kingdom
CATEGORIES:Journal Club
ORGANIZER;CN="Teofilo Cobos Friere":MAILTO:teofilo.freire.19@ucl.ac.uk
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