Charge self-consistent electronic structure calculations with dynamical mean-field theory usingQuantum ESPRESSO,...

Area of Science:

• Computational Materials Science
• Condensed Matter Physics
• Quantum Chemistry

Background:

• Accurately calculating electronic structure in strongly correlated materials is computationally challenging.
• Existing methods often require complex workflows and lack seamless integration.

Purpose of the Study:

• To present a fully charge self-consistent implementation of DFT combined with DMFT.
• To provide an integrated, open-source computational tool for electronic structure calculations.

Main Methods:

• Combined density functional theory (DFT) with dynamical mean field theory (DMFT).
• Utilized Quantum ESPRESSO for DFT, Wannier90 for unfolding, and TRIQS for DMFT.
• Ensured MPI-parallelization and an hdf5 archive interface for efficiency.

Main Results:

• Demonstrated excellent agreement with existing DFT+DMFT implementations.
• Validated the approach through benchmarks on three different material systems.
• Showcased the efficiency and robustness of the integrated open-source package.

Conclusions:

• The presented DFT+DMFT implementation offers a powerful and accessible tool for materials science.
• This open-source solution facilitates advanced electronic structure calculations for strongly correlated systems.
• The seamless integration and performance benchmarks pave the way for broader adoption.