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The Jx history

The newly released version of Jx is the successor of Jx a subroutine that has been released as a part of ‘OpenMX’ DFT software package, that can be regarded as the molecule version of Jx. In other words, the original corresponds to the Gamma-point-only calculation. The implementation details and results can be found in the following links.

M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 70, 184421 (2004).

The original Jx in OpenMX

The newly implemented Jx is extended to a solid version and added features such as orbital resolution and axis redefinition. The parallelism related to the expansion into the K and Q spaces is carefully designed.

The OpenMX is the first-class citizen in Jx. Also, the extended compatibility is provided through DFTforge which serves as the generalized Hamiltonian interface.

The study was supported by the following projects

Will be updated.