杜伦大学(University of Durham)的castep教程 CASTEP_Timetable

CASTEP WORKSHOP 2001Timetable6th – 13th December 2001Department of Physics,University of DurhamThursday 6thDecemberDAY 114.00 – 18.00 Registration19.00 Welcome Reception - Grey College JCRFriday 7thDecemberProgramme SpeakerDAY 2 3 Morning Lectures, 2 Afternoon Lectures and Workshop(ALL LECTURES HELD IN PHYSICS Ph30)09.00 – 10.00 LECTURE 1Computational materials science: an overview Mike Payne University of Cambridge10.00 – 11.00 LECTURE 2The modellers perspective: philosophy andingredients of atomic-scale modelling Philip Lindan University of Kent at Canterbury11.00 – 11.30 COFFEE11.30 – 12.30 LECTURE 3The outline of DFT and the LDA Mike GillanUniversity College London12.30 – 14.15 LUNCH14.15 – 15.15 LECTURE 4Introduction to CASTEP: history, design,features, control Matt Segall University of Cambridge15.15 – 16.15 LECTURE 5Introduction to the materials studio interface,plus enough to get CASTEP running Xenophon Krokidis Accelrys16.15 COFFEE16.15 – open WORKSHOPIntroduction to the CASTEP code and interface 18.30 DINNERCASTEP WORKSHOP 2001Timetable6th – 13th December 2001Department of Physics,University of DurhamSaturday 8thDecemberProgramme Speaker DAY 3 3 Morning Lectures, 2 Afternoon Lectures and Workshop09.00 – 10.00 LECTURE 6Supercells, plane waves, bands, k-points andsymmetry Matt Segall University of Cambridge10.00 – 11.00 LECTURE 7Pseudopotentials I: local and non-local NC,generation and testing Chris Pickard University of Cambridge11.00 – 11.30 COFFEE11.30 – 12.30 LECTURE 8Finding the ground state: simple approaches Phil Hasnip University of Cambridge12.30 – 14.15 LUNCH14.15 – 15.15 LECTURE 9Is it running properly? What does the outputmean? Philip Lindan University of Kent at Canterbury15.15 – 16.15 LECTURE 10Testing, testing: basic procedure to validatecalculations Keith Refson CLRC Rutherford Laboratory16.15 COFFEE16.15 – open WORKSHOPMore involved setting up, determining cut-offs,evaluating a pseudopotential, simple materialsproperties18.30 DINNERCASTEP WORKSHOP 2001Timetable6th – 13th December 2001Department of Physics,University of DurhamSunday 9thDecemberProgramme Speaker DAY 4 3 Morning Lectures, 2 Afternoon Lectures and Workshop09.00 – 10.00 LECTURE 11Pseudopotentials II: ultrasoft, PAW,self-consistent Chris Pickard University of Cambridge10.00 – 11.00 LECTURE 12Band structure calculations Stewart Clark University of Durham11.00 – 11.30 COFFEE11.30 – 12.30 LECTURE 13Gradient corrections, other functionals Stewart Clark University of Durham12.30 – 14.15 LUNCH14.15 – 15.15 LECTURE 14Forces and stresses Matt Probert University of York15.15 – 16.15 LECTURE 15Structural calculations and pressure: the totalenergy approach Matt Probert University of York16.15 COFFEE16.15 – open WORKSHOPStructure calculations 18.30 DINNERCASTEP WORKSHOP 2001Timetable6th – 13th December 2001Department of Physics,University of DurhamMonday 10thDecemberProgramme Speaker DAY 5 3 Morning Lectures and Afternoon Outing09.00 – 10.00 LECTURE 16Metals and EDFT Phil Hasnip University of Cambridge10.00 – 11.00 LECTURE 17Electronic properties: magnetism and opticalproperties Chris Pickard University of Cambridge11.00 – 11.30 COFFEE11.30 – 12.30 LECTURE 18A first look at MD Matt Probert University of York12.30 – 14.15 LUNCH AFTERNOON FREE AFTERNOON 18.30 DINNERCASTEP WORKSHOP 2001Timetable6th – 13th December 2001Department of Physics,University of DurhamTuesday 11thDecemberProgramme Speaker DAY 6 3 Morning Lectures and Afternoon Workshop09.00 – 10.00 LECTURE 19Overview of MD applications Keith Refson CLRC Rutherford Laboratory10.00 – 11.00 LECTURE 20Catalysis and interfaces Mike FinnisQueens University Belfast11.00 – 11.30 COFFEE11.30 – 12.30 LECTURE 21Surfaces and molecules David Bird University of Bath12.30 – 14.15 LUNCH14.15 – open WORKSHOPMetals, surfaces and MD 16.00 COFFEE18.30 DINNERCASTEP WORKSHOP 2001Timetable6th – 13th December 2001Department of Physics,University of DurhamWedneday 12thDecemberProgramme Speaker DAY 7 3 Morning Lectures and Afternoon Workshop09.00 – 10.00 LECTURE 22Linear Response: Theory Philip Lindan University of Kent at Canterbury10.00 – 11.00 LECTURE 23LRT: calculating phonon dispersion relations Stewart Clark University of Durham11.00 – 11.30 COFFEE11.30 – 12.30 Open Question and Answer Session aboutrunning CASTEPAll Speakers 12.30 – 14.15 LUNCH14.15 – open WORKSHOPParallel sessions for all applications16.00 COFFEE18.4519.15 Drinks, Grey College JCR WORKSHOP DINNERCASTEP WORKSHOP 2001Timetable6th – 13th December 2001Department of Physics,University of DurhamThursday 13thDecemberProgramme Speaker DAY 8 3 Morning Lectures and CLOSE09.00 – 10.00 LECTURE 24DFT plane-wave PP versus other approaches Mike Payne University of Cambridge10.00 – 11.00 LECTURE 25Obtaining the code: playing your part indevelopment Mike Payne University of Cambridge11.00 – 11.30 COFFEE11.30 – 12.30 LECTURE 26Upcoming developments and the future for DFT Mike Payne University of Cambridge12.30 – 14.15 LUNCH 14.15 CLOSE。