AkaiKKR (MACHIKANEYAMA) is a program package used for first-principles calculation of electronic structures of metals, semiconductors and compounds, in the framework of the local density approximation or generalized gradient approximation (LDA/GGA) of the density functional theory.
It exploits the KKR–Green’s function method. High speed, high accuracy and compactness are among its unique features. It is an all-electron method. It does not suffer from any serious truncation errors such as those of the plane-wave cutoff. Moreover AkaiKKR is combined with CPA (coherent potential approximation). Thus it is suitable not only for normal ordered crystals but also for disordered systems such as impurity systems, random substitutional alloys and mixed crystals. Since the method directly calculates the Green’s function of the system, it can also provide a good starting point for first-principles linear response theory, many-body theory, and so on.
The package has been continuously developed since late 70th and is still being developed by various authors. Each program in the package is written in FORTRAN 77. The package is completely self-contained and does not need any additional libraries. It runs equally well on a small note PC and a large supercomputer. Any platforms such as UNIX, Linux, Mac OS and Windows wherein the Fortran compiler is installed can be used.
For security reasons, we have renewed the AkaiKKR website. Accordingly, the old user accounts and passwords are not any more valid. We are very sorry but we ask you to register once again for your new account ID and password.