2026-10-14T16:01:28Z https://www.scidb.cn/oai

10.57760/sciencedb.j00113.00123 2024-09-04T10:50:41Z

2024-09-04 Source code of DFT+DMFT doi:10.57760/sciencedb.j00113.00123 en This is a standalone open-source package mainly written by C++ for density functional theory plus dynamical mean field theory (DFT+DMFT) based on the framework of the linear combination of numerical atomic orbital (LCNAO). At present, the package supports the one-shot and charge self-consistent DFT+DMFT calculations by merging two LCNAO DFT codes - FHI-aims and ABACUS and three CT-HYB impurity solvers. The benchmarks on prototypical 3d, 4f, and 5f strongly correlated systems have been validated in our package. Admittedly, this package is still under development, many issues need to be fixed. We would appreciate any questions and suggestions on the package. You can email us at any time (quxin@mail.ustc.edu.cn). DFT+DMFT; DFT; DMFT QuXin RenXinguo XuPeng PUBLIC https://api.github.com/licenses/gpl-3.0 dataset http://www.doi.org/10.1088/1674-1056/ad6558 Science Data Bank