BEGIN:VCALENDAR
VERSION:2.0
PRODID:Linklings LLC
BEGIN:VTIMEZONE
TZID:Europe/Stockholm
X-LIC-LOCATION:Europe/Stockholm
BEGIN:DAYLIGHT
TZOFFSETFROM:+0100
TZOFFSETTO:+0200
TZNAME:CEST
DTSTART:19700308T020000
RRULE:FREQ=YEARLY;BYMONTH=3;BYDAY=-1SU
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0200
TZOFFSETTO:+0100
TZNAME:CET
DTSTART:19701101T020000
RRULE:FREQ=YEARLY;BYMONTH=10;BYDAY=-1SU
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTAMP:20260625T133338Z
LOCATION:Bldg. 6 - 001 - Plenary Room
DTSTART;TZID=Europe/Stockholm:20260630T124300
DTEND;TZID=Europe/Stockholm:20260630T124500
UID:submissions.pasc-conference.org_PASC26_sess129_posC110@linklings.com
SUMMARY:ACMP14 - Stability and Accuracy of the r²SCAN Functional for Group
 -IV Elemental Solids in a Cost-Aware Workflow Perspective
DESCRIPTION:Adonis Haxhijaj (EPFL, ETH Zurich)\n\nDensity-functional theor
 y (DFT) is a central tool in computational materials science, and its pred
 ictive power depends critically on the choice of exchange-correlation func
 tional. Here we benchmark the meta-GGA r²SCAN in a study of the group-IV e
 lemental solids C, Si, Ge, and Sn, focusing on stability, accuracy, and co
 mputational cost in lattice-dynamics calculations. Relative to SCAN, r²SCA
 N is markedly more numerically robust while delivering comparable accuracy
  for elastic and vibrational properties, at a cost well below hybrid-level
  HSE. A key limitation emerges for phase stability: for the α ↔ β transiti
 on in Ge and Sn, r²SCAN yields less reliable energy and transition-pressur
 e predictions, motivating targeted validation for phase-ranking tasks.\n\n
 Session Chair: Tobias Hodel (University of Bern, Switzerland)\n\n
END:VEVENT
END:VCALENDAR