Programs in Physics & Physical Chemistry
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|Manuscript Title: A GPGPU based program to solve the TDSE in intense laser fields through the finite difference approach.|
|Authors: Cathal Ó Broin, L.A.A. Nikolopoulos|
|Program title: CLTDSE|
|Catalogue identifier: AESM_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 185(2014)1791|
|Programming language: C99 and OpenCL C. C99 conformance is ensured through use of C99 and pedantic flags under GCC and Clang.|
|Computer: Single compute node.|
|Operating system: GNU/Linux. It should, in principle, work with little modification for other Unix-Like systems.|
|Has the code been vectorised or parallelized?: OpenCL is a parallel language. Thus CLTDSE can use all cores on a processor or GPU. OpenCL supports using all available compute units (GPUs and CPUs etc), although this is not currently implemented in CLTDSE.|
|RAM: Negligible RAM and GPU global memory ( 20MiB)|
|Keywords: GPGPU, TDSE, TDSE GPU, OpenCL, Parallel, Heterogeneous, Finite Difference, Taylor, Runge-Kutta, Lanczos.|
External routines: An OpenCL library; the current major packages are APP by AMD (CPU and AMD GPU), the NVIDIA driver (GPU), and the Intel SDK for OpenCL Applications (CPU and Intel HD Graphics). libconfig for processing configuration files.
Nature of problem:
Describing the dynamics of electrons under intense laser fields in atoms or molecules.
Solving the discretised system through finite difference using the Lanczos, Runge-Kutta, and Taylor methods.
The example problem which is implemented is under the single active electron approximation.
Focussed on GPGPU acceleration through OpenCL.
The running time depends on the nature of the pulse. This can very from seconds to tens of minutes.
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