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First day (Sat 3 Dec), morning session
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9.00-9.30h
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Arrival / Installing ADF on laptops
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9.30-10.00h
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Presentation I: the program package
- Overview ADF, BAND, QUILD, (ReaxFF)
- New features in ADF2010/2011
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10.00-10.15h
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Demonstration ADF-GUI part I:
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10.15-11.00h
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Hands-on session I:
- Basics, standard GUI tutorials, easy exercises material
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11.00-11.30h
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Coffee break
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11.30-12.00h
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Presentation II: DFT
- Principles Density Functional Theory
- Accuracy of density functionals
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12.00-12.15h
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Recent examples with ADF
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12.15-14.00h
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Hands-on session II:
- Easy/medium exercises material
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14.00-15.30h
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Lunch
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First day (Sat 3 Dec), afternoon session
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16.00-16.30h
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Presentation III: features ADF
- Fragment approach
- Relativistic corrections, basis sets (complete periodic table)
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16.30-16.45h
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Demonstration ADF-GUI part II:
- New features in latest version
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16.45-18.15h
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Hands-on session III:
- Own examples, medium/difficult exercises material
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18.15-18.30h
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Questions & Answers
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Second day (Sun 4 Dec), morning session
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9.00-9.30h
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Presentation IV: calculation of properties
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9.30-11.00h
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Hands-on session IV:
- Own examples, medium/difficult exercises material
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11.00-11.30h
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Coffee break
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11.30-12.00h
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Presentation V: models for chemical environment
- Multi-scale (QM/MM, QM/QM) schemes (DRF, ReaxFF, DFTB, Mopac, UFF, ..)
- Frozen-density embedding
- Molecular dynamics, metadynamics
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12.00-13.45h
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Hands-on session V:
- Chemical environment exercises material, own examples
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13.45-14.00h
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Q&A, Closing
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