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[资源] 【分享】把最好MS 资料留给我们同行朋友——到目前为止，我见到最好学习castEP材料

把最好的MS 资料留给我们同行朋友——到目前为止，我见到最好学习lasttEP材料
把最好的MS 资料留给我们同行朋友——到目前为止，我见到最好学习castEP材料
全讲稿下载点
http://www.tcm.phy.cam.ac.uk/castep/workshops.html

详细内容：
CASTEP WorkshopsCASTEP Workshop - 17th - 21st September 2007, University of YorkThe CDG held a five-day training workshop on the ab initio simulation package CASTEP at the University of York from the 17th to 21st September 2007. The lecturers were the CDG plus Professor Mike Payne (Cambridge University), Dr Jonathan Yates (Cambridge University) and Dr Johan Carlsson (Fritz-Haber Institute, Berlin).
The programme of the workshop was:
Monday 17th September Tuesday 18th September Wednesday 19th September Thursday 20th September Friday 21st September
9:10 Welcome and announcements

9:15 The CASTEP Story (Mike Payne)

10:15 Coffee Break

10:45 Density Functional Theory and the LDA (Mike Payne)

11:45 Electronic Structure in the Solid State (Johan Carlsson)  9:15 The Ingredients of a Plane-Wave simulation (Matt Segall)

10:15 Coffee Break

10:45 Finding the Electronic Ground State (Phil Hasnip)

11:45 Band-Structure Calculations; Electronic and Optical Properties (Stewart Clark)  9:15 Convergence, Convergence, Convergence – How to Get Meaningful Answers (Keith Refson)

10:15 Coffee Break

10:45 Geometry Optimization (Matt Probert)

11:45 Structural Calculations, Phase Stability, Surfaces and Interfaces (Keith Refson)  9:15 Pseudopotentials (Johan Carlsson)

10:15 Coffee Break

10:45 Molecular Dynamics (Matt Probert)

11:45 NMR Chemical Shifts and Related Properties (Jonathan Yates)  9:15 Wannier Functions, Berry Phase and Finite Electric Fields (Phil Hasnip)

10:15 Coffee Break

10:45 Exchange Correlation Functionals: Successes, Failures and Prospects (Stewart Clark)

11:45 Phonons and Dielectric Response Calculations (Keith Refson)
Lunch
14:00 Introduction to the CASTEP Code (Stewart Clark)

parameters keywords

cell keywords

15:00 Practical Exercises (Total energy)

15:30 Tea Break

16:00 Practical Exercises continued

14:00 Demo of Accelrys Materials Studio

15:00 Practical Exercises (Materials Studio)

15:30 Tea Break

16:00 Practical Exercises continued  14:00 Practical Exercises (Geometry Optimisation)

15:30 Tea Break

16:00 Practical Exercises continued  14:00 Practical Exercises (NMR)

15:30 Tea Break

16:00 Practical Exercises (Pseudopotentials)  14:00 Practical Exercises (Phonons)

15:30 Tea Break

16:00 Practical Exercises continued
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[ Last edited by aylayl08 on 2010-3-16 at 10:02 ]

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