AkaiKKR (MACHIKANEYAMA)

AkaiKKR (MACHIKANEYAMA) is a software package used for first-principles calculation of the electronic structures of metals, semiconductors and compounds, within the framework of the local density approximation or generalized gradient approximation (LDA/GGA) of density functional theory.

The package, which features both high speed and high accuracy, uses the KKR–Green’s function method. This is an all-electron method and does not suffer from any serious truncation errors such as those associated with plane-wave cutoffs. Moreover, the CPA (coherent potential approximation) is integrated into the package making it applicable not only to crystals but also to disordered systems such as impurity systems, random substitutional alloys and mixed crystals. Since the Green’s function of the system is calculated, the package provides a good starting point for first-principles calculations of linear response theory, many-body effects, and so on.

The package has been in continuous development since the late 1970s and this development continues today. It is written in Fortran 77 and is completely self-contained (no additional libraries are required). It runs equally well on a notebook PC and a supercomputer. It can be used on any platform (UNIX, Linux, Mac OS, Windows etc.) where a Fortran compiler is installed. The memory required depends on the physical system to be calculated. For instance, a spin-polarized calculation of a system with a single atom per unit cell requires no more than a megabyte of memory. However, a larger system with, say, 20 atoms per unit cell, may require 1GB of memory.

Source : http://kkr.phys.sci.osaka-u.ac.jp/