| Prochaine révision | Révision précédente |
| science:projets:wurm [2015/12/09 14:07] – créée ltaulell | science:projets:wurm [2020/08/25 15:58] (Version actuelle) – modification externe 127.0.0.1 |
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| * [[recherche:projets|Projets soutenus]] | ↻ [[science:projets:accueil|Projets utilisateurs - Financements]] |
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| ====== WURM project ====== | ====== WURM project ====== |
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| {{:recherche:wurm.png?nolink&200 |}} **A database of computed physical properties of minerals** \\ | {{:science:wurm.png?nolink&200 |}} **A database of computed physical properties of minerals** \\ |
| The database provides the crystal structure, the parameters of the calculations, the dielectric properties, the Raman spectra with both peak positions and intensities and the infrared spectra with peak positions for minerals. The calculations are performed within the framework of the density-functional theory and the density-functional perturbation theory, using the ABINIT code. | The database provides the crystal structure, the parameters of the calculations, the dielectric properties, the Raman spectra with both peak positions and intensities and the infrared spectra with peak positions for minerals. The calculations are performed within the framework of the density-functional theory and the density-functional perturbation theory, using the ABINIT code. |
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| We perform the first-principles calculations using the [[http://www.abinit.org/|ABINIT package]]. ABINIT is a package whose main program allows finding the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density funcal Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, namely to find the stable theoretical crystal structure, to generate dynamical (vibrations - phonons) properties, like the Raman and infrared spectra, to compute the dielectric, mechanical or thermodynamical properties, etc. ABINIT is available through a [[http://www.gnu.org/copyleft/gpl.html|GNU General Public Licence (GPL)]]: the code-source is freely accessible and all contributions in the public domain are made available to the whole community of developers and users. | We perform the first-principles calculations using the [[http://www.abinit.org/|ABINIT package]]. ABINIT is a package whose main program allows finding the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density funcal Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, namely to find the stable theoretical crystal structure, to generate dynamical (vibrations - phonons) properties, like the Raman and infrared spectra, to compute the dielectric, mechanical or thermodynamical properties, etc. ABINIT is available through a [[http://www.gnu.org/copyleft/gpl.html|GNU General Public Licence (GPL)]]: the code-source is freely accessible and all contributions in the public domain are made available to the whole community of developers and users. |
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| Creative Commons LicenseThe WURM project is licensed under a [[http://creativecommons.org/licenses/by-nc-sa/3.0/|Creative Commons Attribution-Noncommercial-Share Alike 3.0 Unported License]]. | Creative Commons License The WURM project is licensed under a [[http://creativecommons.org/licenses/by-nc-sa/3.0/|Creative Commons Attribution-Noncommercial-Share Alike 3.0 Unported License]]. |
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| ===== PSMN/CBP contribution to the project ===== | ===== PSMN/CBP contribution to the project ===== |
