Modern Computational Science - Summer School
Here you will find material that the lecturers provide for your convenience (slides of the classes, supplementary material relevant to the different topics of the Summer School, etc). This area is expected to grow continuously during and (maybe) even after the School. All downloads are password-protected. The password will be given to all participants of the Summer School in due time.
General Material
- Every participant will obtain a free copy of the book A Practical Guide to Computer Simulations by A.K. Hartmann. Sample C programs and solutions to exercises in the book, usually found on an accompanying CD, can be downloaded here:
- files from CD [ZIP-archive]
Lecture Material
- Lectures by Martin Holthaus on Second Quantization
- Lectures by Wim Klopper on Hartree-Fock Self-Consistent Field
- Slides Lecture 1 [PDF]
- Slides Lecture 2 [PDF]
- Slides Lecture 3 [PDF]
- Slides Lecture 4 [PDF]
- References
- Christof Hättig, Wim Klopper, Andreas Köhn, and David P. Tew: "Explicitly Correlated Electrons in Molecules"; Chemical Reviews; 2012; 112 (1), 4-74 [link to journal][PDF]
- Jan Almlöf, Reinhart Ahlrichs, and Wim Klopper: "Notes on Hartree–Fock Theory and
Related Topics"; Lecture notes taken from European Summerschool in Quantum Chemistry (Book I); 2013, R. Bast and P.-O. Widmark (Eds.), ISBN 978-88-908737-0-6 [PDF] - Lectures by Volker Staemmler on Advanced Quantum-Chemical Methods
- Lectures by Niklas Nilus on The Scanning Tunneling Microscope
- Slides Lectures 1+2 [PDF]
- Lectures by Alexander Hartmann on Stochastic Optimization
- Slides Lecture 1 [PDF]
- Exercise sheet [PDF] and program [spinglas_PT.c]
- Lectures by Thorsten Klüner on Surface Photochemistry from First Principles
- Slides Lecture 1 [PDF]
- Lectures by Rolf Rabenseifner on Parallelization Strategies
- Slides were provided in printed form.
- Lectures by Georg Hager on Code Optimization
- Slides and other material can be found here.
Copying Files from the Cluster
If you want to copy the files you have written/used during the exercises on the cluster, you can use the following steps. Note, you have to adapt the steps according to the directory and the files you want to copy (here the files are in ~MPI/xx and only *.f90 files are archived):
- on HERO in your group's directory (xx), create a tar-archive with the files you want to copy:
[erwe7245@hero01 ~]$ cd ~/MPI/xx
[erwe7245@hero01 xx]$ ls *.f90
halo_1sided_store_win_alloc_shared_30.f90 ring_1sided_put_30.f90
halo_1sided_store_win_alloc_shared_othersync_30.f90 ring_30.f90
hello_advanced_30.f90[erwe7245@hero01 xx]$ tar zcvf mpi_xx.tar.gz *.f90
- on the local machine, open a local terminal and use scp to copy the tar-archive:
[abcd1234@local ~]$ scp erwe7245@hero.hpc.uni-oldenburg.de:/MPI/xx/mpi_xx.tar.gz .
now the tar-file is on the local computer and you can do one of the following:- copy it on a USB stick
- copy it to some online disk (dropbox, owncloud, ...)
- e-mail it using a web mail client (gmail, yahoo, ...). Note: sometimes executables (compiled programs) in a tar-file are rejected by mail servers.
- use scp to another computer you have access to
- once you have the tar-file on the computer you want you can unpack it with tar-command from above only replacing the 'c' with an 'x'