de.mpg.escidoc.pubman.appbase.FacesBean
English
 
Help Guide Disclaimer Contact us Login
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

CMIstark: Python package for the Stark-effect calculation and symmetry classification of linear, symmetric and asymmetric top wavefunctions in dc electric fields

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons21507

Filsinger,  Frank
Molecular Physics, Fritz Haber Institute, Max Planck Society;

Locator
There are no locators available
Fulltext (public)

1308.4076v2.pdf
(Preprint), 2MB

Supplementary Material (public)
There is no public supplementary material available
Citation

Chang, Y.-P., Filsinger, F., Sartakov, B. G., & Küpper, J. (2014). CMIstark: Python package for the Stark-effect calculation and symmetry classification of linear, symmetric and asymmetric top wavefunctions in dc electric fields. Computer Physics Communications, 185(1), 339-349. doi:10.1016/j.cpc.2013.09.001.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-65C4-3
Abstract
The Controlled Molecule Imaging group (CMI) at the Center for Free Electron Laser Science (CFEL) has developed the CMIstark software to calculate, view, and analyze the energy levels of adiabatic Stark energy curves of linear, symmetric top and asymmetric top molecules. The program exploits the symmetry of the Hamiltonian to generate fully labeled adiabatic Stark energy curves. CMIstark is written in Python and easily extendable, while the core numerical calculations make use of machine optimized BLAS and LAPACK routines. Calculated energies are stored in HDF5 files for convenient access and programs to extract ASCII data or to generate graphical plots are provided.