AkaiKKR

AkaiKKR is an ab-initio software based on the density function theory proposed by Korringa, Kohn, Rostoker [1, 2].
The CPA (Coherent Potential Approximation) method [3] can be naturally applied to the KKR method. By using this combination (the KKR-CPA method [4]), we can calculate alloys and impurity systems at high speed.

Functions

Electronic state calculation by using the KKR-CPA method. We can perform calculations for SCF, the density of states, and the energy dispersion.
Percentage of atoms can be specified for each position. We can calculate the system with alloys, vacancies, and impurities.
We can deal with relativity (scalar relativity, spin-orbit interaction) and magnetism.
The exchange correlation potential can be selected from Morruzi-Janak-Williams [5], von Barth-Hedin [6], Vosko-Wilk-Nusair [7], Generalized Gradient Approximation 91 [8], Perdew-Burke-Ernzerhof [9].

[1] J. Korringa, Physica, 13 (1947) 3

[2] W. Kohn and N. Rostoker, Phys. Rev., 94 (1954) 1111

[3] P. Soven, Phys. Rev., 156 (1967) 809

[4] H. Ehrenreich and L. M. Schwartz, in Solid State Physics, Vol. 31, edited by H. Ehrenreich, F. Seitz, and D. Turnbull (Academic, New York, 1976)

[5] V. L. Moruzzi, A. R. Williams, and J. F. Janak, Phys. Rev. B, 15 (1977) 2854

[6] U. von Barth and L. Hedin, J. Phys. C: Solid State Phys., 5 (1972) 1629

[7] S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys., 58 (1980) 80

[8] J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B, 46 (1992) 6671

[9] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77 (1996) 3865