Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] afbm_v1_0.tar.gz(6206 Kbytes)|
|Manuscript Title: PCTDSE: A parallel Cartesian-grid-based TDSE solver for modeling laser-atom interactions|
|Authors: Yongsheng Fu, Jiaolong Zeng, Jianmin Yuan|
|Program title: PCTDSE|
|Catalogue identifier: AFBM_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 210(2016)187|
|Programming language: Fortran 2003.|
|Computer: Distributed memory machines.|
|Operating system: Unix-like system.|
|RAM: Depends on the size of the Cartesian grid|
|Keywords: Cartesian grid, TDSE, Laser-atom interactions, 2D decomposition.|
|Classification: 2.1, 2.2, 2.5.|
External routines: 2DECOMP&FFT; FFTW; MPI
Nature of problem:
Simulate the single-electron dynamics of atoms under the strong fields of modern lasers according to the time-dependent Schrödinger equation.
The package solves the TDSE in the FFT-split-operator method, employing the split-operator method to approximate the time evolution operator and fast Fourier transforms to calculate the spatial derivatives.
The code is restricted to problems where the atoms are in the single-active-electron approximation and the lasers are in the dipole approximation. It is also limited by the CPU time and memory that one can afford.
We adopt the parallel strategy where the Cartesian grid is distributed among processors using a 2D decomposition, which has no limitation for large-scale simulations.
The running time depends on the size of the grid, the number of time step, the number of processors, and the choice of the processor grid, ranging from a few hours to several days.
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