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:20260421T090513Z
LOCATION:Plenary Room (Bldg. 6 - 001)
DTSTART;TZID=Europe/Stockholm:20260629T192900
DTEND;TZID=Europe/Stockholm:20260629T193000
UID:submissions.pasc-conference.org_PASC26_sess124_pos125@linklings.com
SUMMARY:Discretization Error Quantification in Plane-Wave Density Function
 al Theory
DESCRIPTION:Bruno Ploumhans and Michael Herbst (EPFL)\n\nDensity functiona
 l theory (DFT) has become a workhorse of computational materials science. 
 DFT computations in materials typically use a plane wave basis set, trunca
 ted at a so-called kinetic energy cutoff Ecut. Estimates for the truncatio
 n error of the basis set open opportunities for error balancing, for examp
 le by reducing the size of the basis set if other sources of errors are fo
 und to be dominating, leading to cheaper simulations with the same overall
  accuracy. In this work, we follow up on promising recent developments by 
 Cancès et al., who proposed an estimate for the discretization error due t
 o the choice of the kinetic energy cutoff. Building on top of this method,
  we present our strategy to choose its key numerical parameters, with the 
 goal of turning these error estimates into a routinely applicable techniqu
 e. We then benchmark the method on an extended set of systems, demonstrati
 ng its accuracy on fundamental properties such as total energies and inter
 atomic forces. Finally, we explore its usage to reduce the cost of data ge
 neration for the training of machine-learned interatomic potentials.\n\n
END:VEVENT
END:VCALENDAR