Crystallographic FFT
Summary:
We have developed a new approach to crystallographic Fast Fourier
Transform (FFT).
It results in algorithms for all 230 space groups, with implementation
already working
for over 110 cases. The presented algorithm allows to reduce both
computation time and memory usage by a factor approximately equal
to the number of symmetry operators
in the crystallographic group. The solution is ultimate: it has
reached the theoretical limit of computational complexity and it
is highly efficient for current computer architecture. We are currently
preparing the first release of the KRFFT software library.
People:
Maga Rowicka
Andrzej Kudlicki
Zbyszek Otwinowski
Publications
Kudlicki A, Rowicka M, Otwinowski Z.:
The crystallographic fast Fourier transform. IV FFT-asymmetric units in the reciprocal space
Rowicka M, Kudlicki A, Otwinowski Z
The crystallographic fast Fourier transform. III Centered
lattices
Rowicka M, Kudlicki A, Otwinowski Z
The crystallographic fast Fourier transform. II One-step
symmetry reduction
Rowicka M, Kudlicki A, Otwinowski Z
The crystallographic fast Fourier transform. I p3
symmetry
Other Links:
|
