timeable

CASTEPWORKSHOP2001

Timetable

6th–13thDecember2001

DepartmentofPhysics,

UniversityofDurham

Thursday6th

December

DAY1

14.00–18.00

Registration

19.00

WelcomeReception-GreyCollegeJCR

Friday7th

December

ProgrammeSpeaker

DAY23MorningLectures,2AfternoonLecturesandWorkshop

(ALLLECTURESHELDINPHYSICSPh30)

09.00–10.00

LECTURE1

Computationalmaterialsscience:anoverview

MikePayne

UniversityofCambridge

10.00–11.00

LECTURE2

Themodellersperspective:philosophyand

ingredientsofatomic-scalemodelling

PhilipLindan

UniversityofKentat

Canterbury

11.00–11.30COFFEE

11.30–12.30

LECTURE3

TheoutlineofDFTandtheLDA

MikeGillan

UniversityCollegeLondon

12.30–14.15LUNCH

14.15–15.15

LECTURE4

IntroductiontoCASTEP:history,design,

features,control

MattSegall

UniversityofCambridge

15.15–16.15

LECTURE5

Introductiontothematerialsstudiointerface,

plunoughtogetCASTEPrunning

XenophonKrokidis

Accelrys

16.15COFFEE

16.15–open

WORKSHOP

IntroductiontotheCASTEPcodeandinterface

18.30DINNER

CASTEPWORKSHOP2001

Timetable

6th–13thDecember2001

DepartmentofPhysics,

UniversityofDurham

Saturday8th

December

ProgrammeSpeaker

DAY33MorningLectures,2AfternoonLecturesandWorkshop

09.00–10.00

LECTURE6

Supercells,planewaves,bands,k-pointsand

symmetry

MattSegall

UniversityofCambridge

10.00–11.00

LECTURE7

PudopotentialsI:localandnon-localNC,

generationandtesting

ChrisPickard

UniversityofCambridge

11.00–11.30COFFEE

11.30–12.30

LECTURE8

Findingthegroundstate:simpleapproaches

PhilHasnip

UniversityofCambridge

12.30–14.15LUNCH

14.15–15.15

LECTURE9

Isitrunningproperly?Whatdoestheoutput

mean?

PhilipLindan

UniversityofKentat

Canterbury

15.15–16.15

LECTURE10

Testing,testing:basicproceduretovalidate

calculations

KeithRefson

CLRCRutherford

Laboratory

16.15COFFEE

16.15–open

WORKSHOP

Moreinvolvedttingup,determiningcut-offs,

evaluatingapudopotential,simplematerials

properties

18.30DINNER

CASTEPWORKSHOP2001

Timetable

6th–13thDecember2001

DepartmentofPhysics,

UniversityofDurham

Sunday9th

December

ProgrammeSpeaker

DAY43MorningLectures,2AfternoonLecturesandWorkshop

09.00–10.00

LECTURE11

PudopotentialsII:ultrasoft,PAW,

lf-consistent

ChrisPickard

UniversityofCambridge

10.00–11.00

LECTURE12

Bandstructurecalculations

StewartClark

UniversityofDurham

11.00–11.30COFFEE

11.30–12.30

LECTURE13

Gradientcorrections,otherfunctionals

StewartClark

UniversityofDurham

12.30–14.15LUNCH

14.15–15.15

LECTURE14

Forcesandstress

MattProbert

UniversityofYork

15.15–16.15

LECTURE15

Structuralcalculationsandpressure:thetotal

energyapproach

MattProbert

UniversityofYork

16.15COFFEE

16.15–openWORKSHOP

Structurecalculations

18.30DINNER

CASTEPWORKSHOP2001

Timetable

6th–13thDecember2001

DepartmentofPhysics,

UniversityofDurham

Monday10th

December

ProgrammeSpeaker

DAY53MorningLecturesandAfternoonOuting

09.00–10.00

LECTURE16

MetalsandEDFT

PhilHasnip

UniversityofCambridge

10.00–11.00

LECTURE17

Electronicproperties:magnetismandoptical

properties

ChrisPickard

UniversityofCambridge

11.00–11.30COFFEE

11.30–12.30

LECTURE18

AfirstlookatMD

MattProbert

UniversityofYork

12.30–14.15LUNCH

AFTERNOON

FREEAFTERNOON

18.30DINNER

CASTEPWORKSHOP2001

Timetable

6th–13thDecember2001

DepartmentofPhysics,

UniversityofDurham

Tuesday11th

December

ProgrammeSpeaker

DAY63MorningLecturesandAfternoonWorkshop

09.00–10.00

LECTURE19

OverviewofMDapplications

KeithRefson

CLRCRutherford

Laboratory

10.00–11.00

LECTURE20

Catalysisandinterfaces

MikeFinnis

QueensUniversityBelfast

11.00–11.30COFFEE

11.30–12.30

LECTURE21

Surfacesandmolecules

DavidBird

UniversityofBath

12.30–14.15LUNCH

14.15–open

WORKSHOP

Metals,surfacesandMD

16.00COFFEE

18.30DINNER

CASTEPWORKSHOP2001

Timetable

6th–13thDecember2001

DepartmentofPhysics,

UniversityofDurham

Wedneday12th

December

ProgrammeSpeaker

DAY73MorningLecturesandAfternoonWorkshop

09.00–10.00

LECTURE22

LinearRespon:Theory

PhilipLindan

UniversityofKentat

Canterbury

10.00–11.00

LECTURE23

LRT:calculatingphonondispersionrelations

StewartClark

UniversityofDurham

11.00–11.30COFFEE

11.30–12.30

OpenQuestionandAnswerSessionabout

runningCASTEP

AllSpeakers

12.30–14.15LUNCH

14.15–open

WORKSHOP

Parallelssionsforallapplications

16.00

COFFEE

18.45

19.15

Drinks,GreyCollegeJCR

WORKSHOPDINNER

CASTEPWORKSHOP2001

Timetable

6th–13thDecember2001

DepartmentofPhysics,

UniversityofDurham

Thursday13th

December

ProgrammeSpeaker

DAY83MorningLecturesandCLOSE

09.00–10.00

LECTURE24

DFTplane-wavePPversusotherapproaches

MikePayne

UniversityofCambridge

10.00–11.00

LECTURE25

Obtainingthecode:playingyourpartin

development

MikePayne

UniversityofCambridge

11.00–11.30COFFEE

11.30–12.30

LECTURE26

UpcomingdevelopmentsandthefutureforDFT

MikePayne

UniversityofCambridge

12.30–14.15LUNCH

14.15

CLOSE