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.
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 study was supported by the following projects
Will be updated.