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Open access
Date
2022-09-23Type
- Journal Article
ETH Bibliography
yes
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Abstract
Strongly correlated systems are a class of materials whose electronic structure is heavily influenced by the effect of electron-electron interactions. In these systems, an effective single-particle description may not capture the many-body effects accurately. Although density functional theory (DFT) plus dynamical mean-field theory (DMFT) has proven successful in describing strongly correlated electron systems for over two decades, only very recently ready-to-use software packages have begun to become available, with most scientific research carried out by in-house codes developed and used in individual research groups. Given the complexity of the method, there is also the question of whether users should implement the formalism themselves for each problem or whether black-box software, analogous to popular DFT packages, would be beneficial to the community. The goal of solid_dmft is to find a middle ground, i.e., a gray-box tool as a ready-to-use implementation. Such a gray-box approach is widely used in other areas of materials simulation (Larsen et al., 2017; Sun et al., 2018). This means that while the code contains all the functionality needed for many standard DMFT calculations, it is highly modular, based on open-source and community-developed software, and therefore can be easily adapted to specific applications and needs. Hence, this project is targeted towards researchers aiming to apply DMFT methods on top of DFT simulations to describe the physics of strongly correlated electron systems. While our approach allows one to fully perform these computations using standardized input flags without need for coding, the end user can easily extend the functionality by modifying relevant modules in the code. The package is MPI-parallelized and written in Python 3, utilizing the publicly available TRIQS software library (Parcollet et al., 2015) and applications based on TRIQS, such as different solvers or interfaces to DFT codes. The goal of this package is to increase reproducibility of DFT+DMFT calculations, provide clearer convergence metrics, and allow one to run calculations for a large variety of systems without adapting the code manually, i.e., on a level similar to widely available DFT simulation packages. Show more
Permanent link
https://doi.org/10.3929/ethz-b-000592250Publication status
publishedExternal links
Journal / series
The Journal of Open Source SoftwareVolume
Pages / Article No.
Publisher
JOSSOrganisational unit
03903 - Spaldin, Nicola A. / Spaldin, Nicola A.
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ETH Bibliography
yes
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