Projects per year
Abstract
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).
Original language | English |
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Pages (from-to) | 200-208 |
Journal | Computer Physics Communications |
Volume | 204 |
DOIs | |
Publication status | Published - 5 Apr 2016 |
Fields of Expertise
- Advanced Materials Science
Treatment code (Nähere Zuordnung)
- Theoretical
- Basic - Fundamental (Grundlagenforschung)
Cooperations
- NAWI Graz
Fingerprint
Dive into the research topics of 'TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials'. Together they form a unique fingerprint.Projects
- 2 Finished
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FWF - TOPOMAT - Topological states of matter from first principles
1/11/14 → 31/10/22
Project: Research project
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FWF - Thermangas - Thermoelectricity in Manganese Arsenides
1/04/14 → 31/03/17
Project: Research project
Activities
- 1 Invited talk
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11th International Conference on New Theories, Discoveries, Applications of Superconductors and Related Materials
Markus Aichhorn (Speaker)
13 Sept 2016Activity: Talk or presentation › Invited talk › Science to science