KaiEDJ: A program conducting dynamical mean-field theory and magnetic force theory calculation for correlated magnetic materials

초록

We report the development of a new code [Figure presented] which is designed for the combined analysis of correlated electronic structure and magnetism. First, the program provides the self-consistent dynamical mean-field theory solution with its own exact diagonalization ‘solver’. By means of the easy-to-use controllable interface to the external ‘solvers’, it is also capable of conducting quantum Monte Carlo based dynamical mean-field theory calculations. Second, [Figure presented] performs magnetic force response theory to compute magnetic coupling constants. As its input Hamiltonian can be constructed from first-principles density functional theory typically through Wannier-type projections, it can serve as a useful tool for studying correlated magnetic materials. Finally, it provides the internal mode of computing spin wave dispersion based on semi-classical approximation. Benchmark calculation results on several prototypical materials are presented together with the details of usage. Program summary: Program Title: KaiEDJ CPC Library link to program files: https://doi.org/10.17632/3w4rvpyhf9.1 Developer's repository link: https://github.com/KAIST-ELST/KaiEDJ Licensing provisions: LGPL Programming language: Julia Nature of problem: Theoretical calculation of the correlated electronic structure and the magnetic interaction in real materials. Solution method: Many-body treatment of the magnetic exchange coupling based on the magnetic force response theory considering dynamical potentials with self-energies. © 2025 Elsevier B.V.

키워드