TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
| Autor: | Aichhorn, Markus, Pourovskii, Leonid, Seth, Priyanka, Vildosola, Veronica, Zingl, Manuel, Peil, Oleg E., Deng, Xiaoyu, Mravlje, Jernej, Kraberger, Gernot J., Martins, Cyril, Ferrero, Michel, Parcollet, Olivier |
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| Rok vydání: | 2015 |
| Předmět: | |
| Zdroj: | Comp. Phys. Comm. 204, 200 (2016) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1016/j.cpc.2016.03.014 |
| Popis: | We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS allows an efficient implementation of DFT plus dynamical mean-field theory (DMFT) calculations. It supplies tools and methods to construct Wannier functions and to perform the DMFT self-consistency cycle in this basis set. Post-processing tools, such as band-structure plotting or the calculation of transport properties are also implemented. The package comes with a fully charge self-consistent interface to the Wien2k band structure code, as well as a generic interface that allows to use TRIQS/DFTTools together with a large variety of DFT codes. It is distributed under the GNU General Public License (GPLv3). Comment: 18 pages, 6 figures, Comp. Phys. Comm. accepted version |
| Databáze: | arXiv |
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