A Multi-GPU Implementation of Real-Time Time-Dependent Auxiliary Density Functional Theory for the Investigation of Nanosystems Irradiations

This archive contains a personal version of deMon2k (version 6.1.6) for the realization of Real-Time Time Dependent Density Functional Theory electron dynamics simulations on the attosecond time scale.

It contains:
- In CODE_CPU, the source code for running deMon2k on CPU machines
- In CODE_GPU, the source code for running deMon2k on hybrid GPU/CPU machines
- In TEST, a series of test cases
- A user guide with detailed explanation of the keywords. This personal user guide complements the main deMon2k manual (http://demon-software.com/public_html/support/htmlug/index.html)  

To compile this personal version, you must have installed first the master deMon2k code. This Master code can be obtained there:  
http://www.demon-software.com/public_html/download.html

You should ask for version 6.1.6 (other versions will not be compatible with the RT-TD-ADFT personal version you have in hands)

Compilation instructions for both the Master and local codes are detailed there:
http://www.demon-software.com/public_html/support/htmlug/ug-node16.html  
 
The CREX script you will get with the master code will enable you to compile the Master version. Then, execution of the crex (small letters) will compile the personal RT-TD-ADFT personal version).

The MAGMA library must be installed  on your machine if you compile the code contained in CODE_GPU. The CREX and crex files use a so-called database file containing the compilation options (http://www.demon-software.com/public_html/support/htmlug/ug-node18.html). The name and content of you database file depends on the architecture of your machine, the compiler you use and the kind of executable. The archive contains example of database file for compilation with the Intel Ifort compiler.  

The TEST directory contains a list of test cases with a README file.  

                  *   Please note that while this program has been  *
                  *   carefully tested on many test cases we cannot *
                  *     guarantee absence of any bugs. It is the    *
                  *   responsability of the user to make sure the   *
                  *  computational set-up is correct. The authors of *
                  *  the program cannot be made responsible for any *
                  *         wrong results produced and/or           *
                  *             published by the users.             *

              Contact : aurelien.de-la-lande[at]universite-paris-saclay.fr  

If you publish or communicate in conferences results obtained wit this personal version of the code, you should cite

1) the deMon2k program (see http://www.demon-software.com/public_html/program.html)

2) Publications of RT-TD-ADFT module :

   - Wu X, Teuler J-M, Cailliez F, Clavaguéra C, Salahub D R and de la Lande A 2017 Simulating Electron Dynamics in Polarizable Environments J. Chem. Theor. Comput. 13 3985–4002

    - Alvarez-Ibarra A, Omar K A, Hasnaoui K and de la Lande A 2022 Chapter 4 Electron and Molecular Dynamics Simulations with Polarizable Embedding Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments (The Royal Society of Chemistry) pp 117–43

      - Martínez, Pablo Antonio, Vock, Theresa, Kharchi , Liliane Racha, Pedroza-Montero J N, Wu, Xiaojing, Hasnaoui K and de la Lande, Aurélien A A Multi-GPU Implementation of Real-Time Time-Dependent Auxiliary Density Functional Theory for the Investigation of Nanosystems Irradiations Computer Physics Communications 2023