Institute
of Physical Chemistry (Group of Prof. Dr. Jürg Hutter)
Information
Supporting material
| C4 Tutorial on Car-Parrinello molecular dynamics, ETH Zurich, October 17-21, 2005 | |||
| Lecture | Exercises | Inputs | |
| Day 1 | Density Functional Theory | day1.pdf | day1.tar.gz |
| Day 2 | Molecular Dynamics | day2.pdf | day2.tar.gz |
| Day 3 | Wavefunction Analysis | day3.pdf | day3.tar.gz |
| Day 4 | Chemical Reaktions | day4.pdf | day4.tar.gz |
| Day 5 |
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| Additionals | Pseudopotentials | ||
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| CECAM tutorial on Car-Parrinello molecular dynamics, Lyon, September 2-7, 2002 | |||
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| Lecture 1 | Kohn-Sham Method: Formulation and Basic Implementation (M.S.) | ||
| Lecture 2 |
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| Lecture 3 |
Optimization
(J.H.) |
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| Lecture 4 |
Molecular
Dynamics Techniques (M.S.) |
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| Lecture 5 |
Pseudopotentials
(J.H.) |
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| Lecture 6 |
Atoms
and Molecules, Problems and Examples (M.S.) |
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| Lecture 7 |
Property
Calculations (J.H.) |
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| Lecture 8 |
Fluctuations
and Perturbations (M.S.) |
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| Exercises |
Handout
Inputs
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| Windows users please note: to download the ps.gz files, mouse-klick on the right and save on your computer, then open the files with WinZip or similar program! | |||
| Thirteenth summer school on Computing Techniques in Physics, Parallelization of Algorithms in Physics, Trest, 16.-21. September 2002 | |
| Lecture 1 |
Car-Parrinello
Molecular Dynamics |
| Lecture 2 |
Implementation
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| Lecture 3 |
Performance
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| Lecture Notes
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| Introduction
to Ab Initio Molecular Dynamics |
| Ab
Initio Molecular Dynamics: Theory and Implementation |
| D. Marx and J. Hutter published in Modern
Methods and Algorithms of Quantum Chemistry, Forschungszentrum Jülich,
NIC Series, Vol. 1 (2000), 301-449 |
| Pseudo potentials
(containing HCTH functional) |
atomc
(code for generating pp's; originally from D.R.
Hamann ) |
pseudo potential library (collection of norm conserving pp's, courtesy of Mauro Boero) |
| pseudo potential library (collection of ultra-soft pp's, courtesy of Axel Kohlmeyer) |