BEGIN:VCALENDAR
PRODID:-//SiteBuilder 2//University of Warwick ITS Web Team//EN
VERSION:2.0
CALSCALE:GREGORIAN
METHOD:PUBLISH
X-WR-TIMEZONE:Europe/London
X-LIC-LOCATION:Europe/London
BEGIN:VTIMEZONE
TZID:Europe/London
LAST-MODIFIED:20201010T011803Z
TZURL:http://tzurl.org/zoneinfo/Europe/London
X-LIC-LOCATION:Europe/London
X-PROLEPTIC-TZNAME:LMT
BEGIN:STANDARD
TZNAME:GMT
TZOFFSETFROM:+000115
TZOFFSETTO:+0000
DTSTART:18471201T000000
END:STANDARD
BEGIN:DAYLIGHT
TZNAME:BST
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
DTSTART:19160521T020000
RDATE:19170408T020000
RDATE:19180324T020000
RDATE:19190330T020000
RDATE:19200328T020000
RDATE:19210403T020000
RDATE:19220326T020000
RDATE:19230422T020000
RDATE:19240413T020000
RDATE:19270410T020000
RDATE:19300413T020000
RDATE:19330409T020000
RDATE:19340422T020000
RDATE:19350414T020000
RDATE:19380410T020000
RDATE:19390416T020000
RDATE:19400225T020000
RDATE:19460414T020000
RDATE:19470316T020000
RDATE:19480314T020000
RDATE:19490403T020000
RDATE:19530419T020000
RDATE:19540411T020000
RDATE:19570414T020000
RDATE:19600410T020000
RDATE:19680218T020000
END:DAYLIGHT
BEGIN:STANDARD
TZNAME:GMT
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
DTSTART:19161001T030000
RDATE:19170917T030000
RDATE:19180930T030000
RDATE:19190929T030000
RDATE:19201025T030000
RDATE:19211003T030000
RDATE:19221008T030000
RDATE:19391119T030000
RDATE:19471102T030000
RDATE:19481031T030000
RDATE:19491030T030000
RDATE:19711031T030000
END:STANDARD
BEGIN:STANDARD
TZNAME:GMT
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
DTSTART:19230916T030000
RRULE:FREQ=YEARLY;UNTIL=19240921T020000Z;BYMONTH=9;BYMONTHDAY=16,17,18,19
 ,20,21,22;BYDAY=SU
END:STANDARD
BEGIN:DAYLIGHT
TZNAME:BST
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
DTSTART:19250419T020000
RRULE:FREQ=YEARLY;UNTIL=19260418T020000Z;BYMONTH=4;BYMONTHDAY=16,17,18,19
 ,20,21,22;BYDAY=SU
END:DAYLIGHT
BEGIN:STANDARD
TZNAME:GMT
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
DTSTART:19251004T030000
RRULE:FREQ=YEARLY;UNTIL=19381002T020000Z;BYMONTH=10;BYMONTHDAY=2,3,4,5,6,
 7,8;BYDAY=SU
END:STANDARD
BEGIN:DAYLIGHT
TZNAME:BST
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
DTSTART:19280422T020000
RRULE:FREQ=YEARLY;UNTIL=19290421T020000Z;BYMONTH=4;BYMONTHDAY=16,17,18,19
 ,20,21,22;BYDAY=SU
END:DAYLIGHT
BEGIN:DAYLIGHT
TZNAME:BST
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
DTSTART:19310419T020000
RRULE:FREQ=YEARLY;UNTIL=19320417T020000Z;BYMONTH=4;BYMONTHDAY=16,17,18,19
 ,20,21,22;BYDAY=SU
END:DAYLIGHT
BEGIN:DAYLIGHT
TZNAME:BST
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
DTSTART:19360419T020000
RRULE:FREQ=YEARLY;UNTIL=19370418T020000Z;BYMONTH=4;BYMONTHDAY=16,17,18,19
 ,20,21,22;BYDAY=SU
END:DAYLIGHT
BEGIN:DAYLIGHT
TZNAME:BDST
TZOFFSETFROM:+0100
TZOFFSETTO:+0200
DTSTART:19410504T020000
RDATE:19450402T020000
RDATE:19470413T020000
END:DAYLIGHT
BEGIN:DAYLIGHT
TZNAME:BST
TZOFFSETFROM:+0200
TZOFFSETTO:+0100
DTSTART:19410810T030000
RRULE:FREQ=YEARLY;UNTIL=19430815T010000Z;BYMONTH=8;BYMONTHDAY=9,10,11,12,
 13,14,15;BYDAY=SU
END:DAYLIGHT
BEGIN:DAYLIGHT
TZNAME:BDST
TZOFFSETFROM:+0100
TZOFFSETTO:+0200
DTSTART:19420405T020000
RRULE:FREQ=YEARLY;UNTIL=19440402T010000Z;BYMONTH=4;BYMONTHDAY=2,3,4,5,6,7
 ,8;BYDAY=SU
END:DAYLIGHT
BEGIN:DAYLIGHT
TZNAME:BST
TZOFFSETFROM:+0200
TZOFFSETTO:+0100
DTSTART:19440917T030000
RDATE:19450715T030000
RDATE:19470810T030000
END:DAYLIGHT
BEGIN:STANDARD
TZNAME:GMT
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
DTSTART:19451007T030000
RRULE:FREQ=YEARLY;UNTIL=19461006T020000Z;BYMONTH=10;BYMONTHDAY=2,3,4,5,6,
 7,8;BYDAY=SU
END:STANDARD
BEGIN:DAYLIGHT
TZNAME:BST
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
DTSTART:19500416T020000
RRULE:FREQ=YEARLY;UNTIL=19520420T020000Z;BYMONTH=4;BYMONTHDAY=14,15,16,17
 ,18,19,20;BYDAY=SU
END:DAYLIGHT
BEGIN:STANDARD
TZNAME:GMT
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
DTSTART:19501022T030000
RRULE:FREQ=YEARLY;UNTIL=19521026T020000Z;BYMONTH=10;BYMONTHDAY=21,22,23,2
 4,25,26,27;BYDAY=SU
END:STANDARD
BEGIN:STANDARD
TZNAME:GMT
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
DTSTART:19531004T030000
RRULE:FREQ=YEARLY;UNTIL=19601002T020000Z;BYMONTH=10;BYMONTHDAY=2,3,4,5,6,
 7,8;BYDAY=SU
END:STANDARD
BEGIN:DAYLIGHT
TZNAME:BST
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
DTSTART:19550417T020000
RRULE:FREQ=YEARLY;UNTIL=19560422T020000Z;BYMONTH=4;BYMONTHDAY=16,17,18,19
 ,20,21,22;BYDAY=SU
END:DAYLIGHT
BEGIN:DAYLIGHT
TZNAME:BST
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
DTSTART:19580420T020000
RRULE:FREQ=YEARLY;UNTIL=19590419T020000Z;BYMONTH=4;BYMONTHDAY=16,17,18,19
 ,20,21,22;BYDAY=SU
END:DAYLIGHT
BEGIN:DAYLIGHT
TZNAME:BST
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
DTSTART:19610326T020000
RRULE:FREQ=YEARLY;UNTIL=19630331T020000Z;BYMONTH=3;BYDAY=-1SU
END:DAYLIGHT
BEGIN:STANDARD
TZNAME:GMT
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
DTSTART:19611029T030000
RRULE:FREQ=YEARLY;UNTIL=19671029T020000Z;BYMONTH=10;BYMONTHDAY=23,24,25,2
 6,27,28,29;BYDAY=SU
END:STANDARD
BEGIN:DAYLIGHT
TZNAME:BST
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
DTSTART:19640322T020000
RRULE:FREQ=YEARLY;UNTIL=19670319T020000Z;BYMONTH=3;BYMONTHDAY=19,20,21,22
 ,23,24,25;BYDAY=SU
END:DAYLIGHT
BEGIN:STANDARD
TZNAME:BST
TZOFFSETFROM:+0100
TZOFFSETTO:+0100
DTSTART:19681026T230000
END:STANDARD
BEGIN:DAYLIGHT
TZNAME:BST
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
DTSTART:19720319T020000
RRULE:FREQ=YEARLY;UNTIL=19800316T020000Z;BYMONTH=3;BYMONTHDAY=16,17,18,19
 ,20,21,22;BYDAY=SU
END:DAYLIGHT
BEGIN:STANDARD
TZNAME:GMT
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
DTSTART:19721029T030000
RRULE:FREQ=YEARLY;UNTIL=19801026T020000Z;BYMONTH=10;BYMONTHDAY=23,24,25,2
 6,27,28,29;BYDAY=SU
END:STANDARD
BEGIN:DAYLIGHT
TZNAME:BST
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
DTSTART:19810329T010000
RRULE:FREQ=YEARLY;BYMONTH=3;BYDAY=-1SU
END:DAYLIGHT
BEGIN:STANDARD
TZNAME:GMT
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
DTSTART:19811025T020000
RRULE:FREQ=YEARLY;UNTIL=19891029T010000Z;BYMONTH=10;BYMONTHDAY=23,24,25,2
 6,27,28,29;BYDAY=SU
END:STANDARD
BEGIN:STANDARD
TZNAME:GMT
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
DTSTART:19901028T020000
RRULE:FREQ=YEARLY;UNTIL=19951022T010000Z;BYMONTH=10;BYDAY=4SU
END:STANDARD
BEGIN:STANDARD
TZNAME:GMT
TZOFFSETFROM:+0000
TZOFFSETTO:+0000
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:20261006T221927Z
DTSTART;VALUE=DATE-TIME:20241111T130000
DTEND;VALUE=DATE-TIME:20241111T140000
SUMMARY:WCPM: Michael Herbst\, EPFL\, Institute of Mathematics and Instit
 ute of Materials
TZID:Europe/London
UID:20241111-8a1785d891c69ed40191ccc1fc2e0ef0@warwick.ac.uk
CREATED:20241125T142156Z
DESCRIPTION:Time: 13.00-14.00 Seminar location: A2.05B There will be an i
 nformal sandwich lunch outside D2.02 at 12.30. To join this meeting onli
 ne click here. Title: Robust error-controlled materials simulations Abst
 ract: Systematic first-principle simulations are nowadays a key componen
 t when developing novel materials. Usually the resulting simulation data
  is not directly used to drive the search\, but instead employed to trai
 n a considerable cheaper statistical surrogate. In this setting of poten
 tially millions of simulations as well as these multiple layers of appro
 ximations (physical\, numerical\, statistical) obtaining robust computat
 ional workflows and tracking simulation errors remains challenging. In t
 his talk I will report on progress along two axes of research to tackle 
 these challenges. The first concerns the development of robust numerical
  algorithms for density-functional theory (DFT) --- the most widely empl
 oyed family of first-principle models in the field. The focus of the dev
 elopment here is to obtain black-box methods that are able to automatica
 lly adapt to the physics of the simulated system. Secondly\, I will disc
 uss first results on employing multi-task statistical surrogate models\,
  a surrogatisation technique\, which enables the use of data of heteroge
 neous quality when training a single surrogate. By combining materials s
 imulation approaches of different cost/accuracy balances this not only u
 nlocks computational savings to generate training data\, but also allows
  to opportunistically exploit heterogeneous databases of already existin
 g simulation data. In both efforts software has played a key role to pro
 vide an accessible platform fostering such interdisciplinary development
 s. In our work we develop and extend the density-functional toolkit (DFT
 K)\, a Julia-based DFT code\, suitable to mathematical research (only 75
 00 lines of code)\, but at the same time integrated into standard tools 
 for materials discovery.
LOCATION:A2.05B
CATEGORIES:WCPM
LAST-MODIFIED:20241125T142156Z
ORGANIZER;CN=Sarah Jarratt:
END:VEVENT
END:VCALENDAR