Research Highlight

DCore: Integrated DMFT software for correlated electrons

First-principles calculations are indispensable in researches of condensed matter physics. Using first-principles calculations based on density functional theory, the electronic structure of materials can be calculated from the chemical composition and the crystal structure. However, there is a group called strongly correlated electron systems, in which the density functional theory do not provide even qualitatively correct results. This is because the “quantum many-body effect” due to the Coulomb interaction between electrons is not considered properly. Dynamic mean field theory (DMFT) is a method that can incorporate quantum many-body effects that are lacking in density functional theory. Its demand has been increasing in recent years.
Our group is involved in the development of open-source software, DCore, that can perform dynamic mean field calculation using results of various first-principles packages. Development of a useful software is an important research for us and for condensed matter community.

H.Shinaoka, J. Otsuki, M. Kawamura, N. Takemori, K. Yoshimi

SciPost Phys. 10, 117 (2021) <https://doi.org/10.21468/SciPostPhys.10.5.117>