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CPMD Tutorial

Part 2

bulk water

    4. The Theory: Some Fundamental Infos and Useful Literature


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4. The Theory: Some Fundamental Infos and Useful Literature

Car-Parrinello molecular dynamics (CP-MD) simulations bring together methods from classical molecular dynamics (MD), solid state physics and quantum chemistry, so some background knowledge in all of these areas is needed to perform meaningful CPMD simulations. There is a lot of introductory literature about those topics available. Here are some suggestions.

Recommended review articles:

D.K. Remler and P.A. Madden, Mol. Phys. 70, 921ff. (1990)

 M.C. Payne, M.P. Teter, D.C. Allen, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045-1097 (1992)

D. Marx and J. Hutter, Forschungszentrum Jülich, NIC Series, Vol. 1 (2000), 301-449

J. Kohanoff and N. Gidopoulos, Handbook of Molecular Physics and Quantum Chemistry, ed. Stephen Wilson. Volume 2, Part 5, Chapter 26, pp 532-568 (Wiley, Chichester, 2003)

Webpages with introductory material or links to it:

On Jürg Hutter's homepage: http://www.pci.unizh.ch/gruppe.hutter/e/information.html

On the CPMD homepage: http://www.cpmd.org/cpmd_thecode.html

NIC Series Lecture Notes:
http://www.fz-juelich.de/nic-series/Volume3/Volume3.html
http://www.fz-juelich.de/nic-series/volume10
http://www.fz-juelich.de/nic-series/volume23

still under development ... more stuff to be added.
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Full Table of Contents


1. Introduction
     1.1. Development Notice
     1.2. Notes
     1.3. Recent Changes
     1.4. Citation / Bookmark
2. Table of Contents
3. Preparation and Installation Issues
     3.1. Compiling CPMD
     3.2. Running CPMD
     3.3. Running cpmd2cube
4. The Theory: Some Fundamental Infos and Useful Literature
5. The Basics: Running CPMD, Input and Output Formats
     5.1. Wavefunction Optimization: a) Input File Format
     5.2. Wavefunction Optimization: b) Output File Format
     5.3. Geometry Optimization
     5.4. Car-Parrinello Molecular Dynamics
     5.5. Further Job Types
     5.6. How to Use the Tutorial
6. Exercise: Electron Structure and Geometry Optimization
     6.1. Hydrogen Molecule
     6.2. Water Molecule
     6.3. Ammonia Molecule
7. Exercise: Car-Parrinello Molecular Dynamics
     7.1. Hydrogen Molecule
     7.2. Ammonia Molecule in Gas Phase
     7.3. Glycine Molecule in Gas Phase
     7.4. Glycine with Thermostats
8. Exercise: Bulk Systems
     8.1. Bulk Silicon
     8.2. Hydronium Ion in Bulk Water
9. Exercise: Determination of Dynamic Properties
     9.1. Calculation of Vibrational Spectra
     9.2. The 'Dragging Effect'
10. Proton Transfer in a Catalytic Triade Model
     10.1. Preparing a Model from a Large System
     10.2. Equilibration with a Blocked Reaction Path
     10.3. Modelling Part of the Reaction Path
     10.4. Calculating Electron Structure Properties and Visualizations
11. Credits
12. Downloads
13. File distribution policy

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