10 lines
677 B
Markdown
10 lines
677 B
Markdown
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---
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title: "DFTTools"
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date: 2020-07-09T17:50:54+02:00
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draft: false
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---
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This TRIQS-based-based application is aimed at ab-initio calculations for correlated materials, combining realistic DFT band-structure calculations with the dynamical mean-field theory. Together with the necessary tools to perform the DMFT self-consistency loop for realistic multi-band problems, the package provides a full-fledged charge self-consistent interface to the [Wien2K package](http://www.wien2k.at/). In addition, if Wien2k is not available, it provides a generic interface for one-shot DFT+DMFT calculations, where only the single-particle Hamiltonian in orbital space has to be provided.
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