AkaiKKR

AkaiKKR is a first-principles calculation software that employs the KKR method based on the Green’s function approach combined with the Coherent Potential Approximation (CPA), enabling efficient analysis of electronic states and magnetism in disordered systems, alloys, and mixed crystals. It was developed by Professor Hisazumi Akai, formerly of Osaka University, and continues to be actively updated. Primarily operating in Linux environments, it supports calculations for various materials, including metals, semiconductors, and insulators. Notably, it allows for detailed analysis of magnetic changes in impurity systems and the effects of heterogeneous atoms, making it a crucial tool in fields such as spintronics and materials design.