BEGIN:VCALENDAR METHOD:REQUEST PRODID:Microsoft Exchange Server 2010 VERSION:2.0 BEGIN:VTIMEZONE TZID:Eastern Standard Time BEGIN:STANDARD DTSTART:16010101T020000 TZOFFSETFROM:-0400 TZOFFSETTO:-0500 RRULE:FREQ=YEARLY;INTERVAL=1;BYDAY=1SU;BYMONTH=11 END:STANDARD BEGIN:DAYLIGHT DTSTART:16010101T020000 TZOFFSETFROM:-0500 TZOFFSETTO:-0400 RRULE:FREQ=YEARLY;INTERVAL=1;BYDAY=2SU;BYMONTH=3 END:DAYLIGHT END:VTIMEZONE BEGIN:VEVENT ORGANIZER;CN=Michael McDonald:mailto:michael.mcdonald@fsu.edu DESCRIPTION;LANGUAGE=en-US:"Advancing Density Functional Theory for Periodi c and Solvated Systems"\n\nMani Tyagi\nDepartment of Scientific Computing\ nFlorida State University (FSU)\n\nPlease feel free to forward/share this invitation with other groups/disciplines that might be interested in this talk/topic. All are welcome to attend.\n\nNOTE: In-person attendance is re quested in our 499 Dirac Science Library (DSL) Seminar Room. Zoom access i s intended for external (non-departmental) participants only.\n\nhttps://f su.zoom.us/j/94273595552\nMeeting # 942 7359 5552\n\n\nWednesday\, Sep 16\ , 2026\, Schedule:\n\n *\n3:00 to 3:30 PM Eastern Time (US and Canada)\n *\n☕ Nespresso & Teatime - 417 DSL Commons\n\n *\n3:30 to 4:30 PM E astern Time (US and Canada)\n *\n🕟 Colloquium - 499 DSL Seminar Roo m\n\n\nAbstract:\nAccurate prediction of electronic properties usually req uires high-level electronic structure methods\, whose computational cost o ften scales steeply with system size. I discuss two recently developed met hods for achieving sufficiently accurate density functional theory (DFT) c alculations of large periodic and solvated systems.\n\nIn the first part\, I discuss the extension of the embedded cluster density approximation (EC DA) to periodic systems. ECDA is a local correlation method formulated wit hin the framework of DFT. It partitions the system's electron density into embedded clusters and evaluates high-level exchange–correlation contrib utions locally. These atom-centered corrections are summed to construct th e system's total exchange–correlation energy. ECDA is a nearly black-box method applicable to systems with various bond types. Applications to hyd rogen chains\, conjugated polymers\, graphene vacancies\, and adsorption o f CO and OH on TiO₂(110) demonstrate the strengths and limitations of th is local embedding method.\n\nIn the second part\, I introduce the spatial mixing of model potentials (SMMP) method\, which constructs high-quality exchange–correlation potentials by spatially mixing the exchange potenti als of exact exchange and the local density approximation. A key feature o f SMMP is that the spatial mixing function is fully determined from the pi ecewise-linearity conditions of both the total energy and electron density . I then discuss the extension of SMMP to molecules in polarizable environ ments. We show that dielectric screening from the solvent enters the excha nge–correlation potential seamlessly\, leading to the correct asymptotic behavior of the exchange–correlation potential.\n\n\nAdditional colloqu ium details can be found here:\nhttps://www.sc.fsu.edu/news-and-events/col loquium/colloquium-with-mani-tyagi-2026-09-16\n\n🎦 Colloquium recordings will be made availa ble here:\nhttps://www.sc.fsu.edu/colloquium\n UID:040000008200E00074C5B7101A82E00800000000D898D6BAAE43DD01000000000000000 0100000005B91206FA41127479DC44EA9B2EE804D SUMMARY;LANGUAGE=en-US:Scientific Computing Colloquium with Mani Tyagi DTSTART;TZID=Eastern Standard Time:20260916T153000 DTEND;TZID=Eastern Standard Time:20260916T162500 CLASS:PUBLIC PRIORITY:5 DTSTAMP:20260913T183842Z TRANSP:OPAQUE STATUS:CONFIRMED SEQUENCE:0 LOCATION;LANGUAGE=en-US:https://fsu.zoom.us/j/94273595552 X-MICROSOFT-CDO-APPT-SEQUENCE:0 X-MICROSOFT-CDO-OWNERAPPTID:2125031730 X-MICROSOFT-CDO-BUSYSTATUS:TENTATIVE X-MICROSOFT-CDO-INTENDEDSTATUS:BUSY X-MICROSOFT-CDO-ALLDAYEVENT:FALSE X-MICROSOFT-CDO-IMPORTANCE:1 X-MICROSOFT-CDO-INSTTYPE:0 X-MICROSOFT-DONOTFORWARDMEETING:FALSE X-MICROSOFT-DISALLOW-COUNTER:FALSE X-MICROSOFT-REQUESTEDATTENDANCEMODE:DEFAULT X-MICROSOFT-ISRESPONSEREQUESTED:FALSE X-MICROSOFT-LOCATIONDISPLAYNAME:https://fsu.zoom.us/j/94273595552 X-MICROSOFT-LOCATIONSOURCE:None X-MICROSOFT-LOCATIONS:[{"DisplayName":"https://fsu.zoom.us/j/94273595552"\, "LocationAnnotation":""\,"LocationUri":""\,"LocationStreet":""\,"LocationC ity":""\,"LocationState":""\,"LocationCountry":""\,"LocationPostalCode":"" \,"LocationFullAddress":""}] BEGIN:VALARM DESCRIPTION:REMINDER TRIGGER;RELATED=START:-PT5M ACTION:DISPLAY END:VALARM END:VEVENT END:VCALENDAR