We thank our generous sponsor Michael Scott whose donation made possible the realization of this project!
The calculations are performed using the ABINIT package for first-principles calculations based on density-functional theory in a planewave-pseudopotential implementation.
The calculations are performed on our local ressources and on the machines of the Pole de Simulation et Modelisation Numerique (PSMN) of the Ecole Normale Superieure de Lyon).For some of the most demanding calculations we employ the SGI Altix machine JADE of the Centre Informatique National de l'Enseignement Superieur (CINES) through project DARI stl2816.
There are several ways of how you can get involve and support our efforts:
- Donate money:
To make a donation with a check please make a letter of intention for donating money for the WURM project (for a sample and further administrative details you are strongly encouraged to contact Razvan Caracas) and make a check payable to the "Ecole Normale Superieure de Lyon", with the "For the WURM project/Pour le projet WURM" in the notes line and send them both in a sealed envelope to:
Ecole Normale Superieure de Lyon
46, allee d'Italie
69364 Lyon cedex 07
- Donate computing time:
First-principles calculations take time! And computing time is a valuable ressource. If you have in your computing center some spare time that can be used to calculate a new Raman or infrared spectrum or obtain a new theoretical structure, if you have alreayd computed a Raman or infrared spectrum for a mienral and want to make it avaialbe to the whole community, please contact Razvan Caracas.
- Donate expertise:
There are several ways your expertise can be useful for the WURM project:
We need to add comments and descriptions on the phonon modes. These lab notes can then be used by teachers in spectroscopy classes and by students in the learning and apprehension process. Over time, these comments wills develop into an extraordinary source of knowledge.
We constantly need to extend and improve the current ABINIT implementation of the Raman and infrared response.
Please contact Razvan Caracas with any suggestions, comments and to offer your valuable expert help.
The WURM project is licensed under a Creative Commons Attribution-Noncommercial-Share Alike 3.0 Unported License.