Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aewe_v1_0.tar.gz(906 Kbytes)
Manuscript Title: SLIMP: Strong Laser Interaction Model Package for atoms and molecules
Authors: Bin Zhang, Zengxiu Zhao
Program title: SLIMP
Catalogue identifier: AEWE_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 192(2015)330
Programming language: Fortran 90.
Computer: All computers with a Fortran compiler supporting at least Fortran 90.
Operating system: All operating systems with such a compiler. The makefile depends on a Unix-like system and needs modification under Windows.
RAM: Memory requirement depends on the size of the molecules and the number of basis functions. For instance, about 2.8MB RAM is required for N2 molecules with the acc-pvqz basis set (210 basis functions). However, the SF6 molecules require 22MB RAM with the same basis set (739 basis functions).
Keywords: Strong-field ionization, HHG, Orbital wavefunction, Orbital integration, etc.
PACS: 33.80.Rv, 42.50.Hz, 42.65.Ky, 31.15.-p.
Classification: 16.1, 16.10, 2.7.

Nature of problem:
In modeling of atoms and molecules subjected to intense laser pulses, there is a general need for the calculation of theoretical models. However, the application of these models requires the effective evaluation of orbital coordinates wavefunction, momentum wavefunction, orbital dipole moment or calculation of orbital integrations. This package provides an efficient way for these calculations directly from the output files of the widely used GAMESS, Firefly and Gaussian programs.

Solution method:
The molecular orbital is constructed from a linear combination of atomic orbitals, which is further expanded with Cartesian gaussian type orbitals (GTO). The orbital momentum wavefunction and dipole moment can be constructed with the fourier transformed GTOs. Orbital integrations rely on the elementary integrations of GTOs. These results are used directly as input in the subsequent models calculations.

Current implementation supports the S, P, L, D, F and G types of GTOs. Here L indicates the diffuse basis. However, the extension to higher order basis is straight-forward. This package supports the versions of GAMESS (US, 2013), Firefly (8.1), and Gaussian (both 09 and 03). For older versions, mild modifications on the reading formats may be necessary in the modules.

Running time:
The running time depends on the size of the molecules, the number of basis functions, and most importantly, on the problem to which this package has been employed. Typically for a single-processor PC-type computer it can vary between a few seconds and days.