Free electron laser atomic, molecular, and optical physics program package (FELLA)

Electron from a Br 1s orbital excited to the σ* orbital of CF₃Br by x-ray absorption. For more information, see "An x-ray probe of laser-aligned molecules,” Applied Physics Letters 92, 094106 (2008) and "Strong-field control of x-ray absorption," J. Phys. Conf. Ser. 88, 012052 (2007).

Manifesto

FELLA (Free Electron Laser Atomic, Molecular, and Optical Physics Program Package) is a software package developed by Argonne researchers to explore the ultrafast and the ultrasmall. The authors have written FELLA for highly specialized basic research in atomic, molecular, and optical physics.

The atomic physics programs treat the atomic electronic structure in Hartree-Fock-Slater approximation and the interaction of electrons with light of up to two colors. The molecular physics programs treat the X-ray absorption by laser-aligned molecules. An optical physics code describes the propagation of a laser and X-rays through a gaseous medium. There are additional miscellaneous small helper programs. FELLA has been inspired by the upcoming X-ray free electron lasers (FEL) to study atoms and molecules in their light in combination with intense optical lasers. However, FELLA is more general and has been used so far to study atoms and molecules in the light of third-generation synchrotrons such as Argonne’s Advanced Photon Source.

The software, written in FORTRAN95, currently is in Version 1.3.0. The software can be run on a PC with the Linux operating system and the free g95 FORTRAN95 compiler. There is no manual at this time. The source code is well documented with comments. An example input is provided with a description of the input parameters. The meaning of the values selected is published. The code is relatively user-friendly and running times can vary from 15 minutes to several weeks depending upon the input parameters, with most cases being run in a few days.

This software is of value to universities studying laser-matter interactions as well as to national laboratories that can generate X-rays for experimental use. The upcoming X-ray FEL facilities such as those at Stanford (LINAC Coherent Light Source (LCLS)), Hamburg, Germany (European X-Ray Laser Project (XFEL), and Harima Science Garden City, Hyogo, Japan (SPring-8 Compact SASE Source (SCSS) could potentially benefit from FELLA.

Citation

In publications, please use the following citation:

Christian Buth, "fella (Free Electron Laser Atomic, Molecular, and Optical Physics Program Package)", Version 1.4.0, Theoretische Chemie, Physikalisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany, with contributions by Mark Baertschy, Kevin Christ, Chris H. Greene, Hans-Dieter Meyer, Robin Santra, and Thomas Sommerfeld (2017).

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Copyright Notice

FELLA

Copyright © 2008 UChicago Argonne, LLC

Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:

1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.
2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.
3. The end-user documentation included with the redistribution, if any, must include the following acknowledgment: "This product includes software developed by the UChicago Argonne, LLC as Operator of Argonne National Laboratory under Contract No. DE-AC02-06CH11357 with the Department of Energy (DOE)." Alternately, this acknowledgment may appear in the software itself, if and wherever such third-party acknowledgments normally appear.
4. WARRANTY DISCLAIMER. THE SOFTWARE IS SUPPLIED "AS IS" WITHOUT WARRANTY OF ANY KIND. THE COPYRIGHT HOLDER, THE UNITED STATES, THE UNITED STATES DEPARTMENT OF ENERGY, AND THEIR EMPLOYEES: (1) DISCLAIM ANY WARRANTIES, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO ANY IMPLIED WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE, TITLE OR NON-INFRINGEMENT, (2) DO NOT ASSUME ANY LEGAL LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, OR USEFULNESS OF THE SOFTWARE, (3) DO NOT REPRESENT THAT USE OF THE SOFTWARE WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS, (4) DO NOT WARRANT THAT THE SOFTWARE WILL FUNCTION UNINTERRUPTED, THAT IT IS ERROR-FREE OR THAT ANY ERRORS WILL BE CORRECTED.
5. LIMITATION OF LIABILITY. IN NO EVENT WILL THE COPYRIGHT HOLDER, THE UNITED STATES, THE UNITED STATES DEPARTMENT OF ENERGY, OR THEIR EMPLOYEES: BE LIABLE FOR ANY INDIRECT, INCIDENTAL, CONSEQUENTIAL, SPECIAL OR PUNITIVE DAMAGES OF ANY KIND OR NATURE, INCLUDING BUT NOT LIMITED TO LOSS OF PROFITS OR LOSS OF DATA, FOR ANY REASON WHATSOEVER, WHETHER SUCH LIABILITY IS ASSERTED ON THE BASIS OF CONTRACT, TORT (INCLUDING NEGLIGENCE OR STRICT LIABILITY), OR OTHERWISE, EVEN IF ANY OF SAID PARTIES HAS BEEN WARNED OF THE POSSIBILITY OF SUCH LOSS OR DAMAGES.
6. Portions of the Software resulted from work developed under a U.S. Government contract and are subject to the following license: the Government is granted for itself and others acting on its behalf a paid-up, nonexclusive, irrevocable worldwide license in this computer software to reproduce, prepare derivative works, and perform publicly and display publicly.

FELLA Publications

M. B. Gaarde, C. Buth, J. L. Tate, K. J. Schafer, Transient absorption and reshaping of ultrafast xuv light by laser-dressed helium, Phys. Rev. A 83, 13419 (2011).

C. Buth, R. Santra, and L. Young, "Refraction and absorption of X-rays by laser-dressed atoms," Revista Mexicana de Fisica (accepted for publication)

L. Young, C. Buth, R. W. Dunford, P. J. Ho, E. P. Kanter, B. Krässig, E. R. Peterson, N. Rohringer, R. Santra, and S. H. Southworth, "Using strong electromagnetic fields to control X-ray processes," Revista Mexicana de Fisica (accepted for publication)

C. Buth and R. Santra, "X-ray refractive index of laser-dressed atoms," Physical Review A 78, 043409 (2008).

C. Buth and R. Santra, "Rotational molecular dynamics of laser-manipulated bromotrifluoromethane studies by X-ray absorption," The Journal of Chemical Physics 129, 134312 (2008).

E. R. Peterson, C. Buth, D. A. Arms, R. W. Dunford, E. P. Kanter, B. Krässig, E. C. Landahl, S. T. Pratt, R. Santra, S. H. Southworth, and L. Young, “An x-ray probe of laser-aligned molecules,” Applied Physics Letters 92, 094106 (2008).

C. Buth and R. Santra, “Theory of X-ray absorption by laser-aligned symmetric-top molecules,” Physical Review A 77, 013413 (2008).

C. Buth, R. Santra, and L. Young, “Electromagnetically induced transparency for X-rays,” Physical Review Letters 98, 253001 (2007).

R. Santra, C. Buth, E. R. Peterson, R. W. Dunford, E. P. Kanter, B. Krässig, S. H. Southworth, and L. Young, "Strong-field control of x-ray absorption," J. Phys. Conf. Ser. 88, 012052 (2007).

Z-H. Loh, M. Khalil, R. E. Correa, R. Santra, C. Buth, and S. R. Leone, "Quantum state-resolved probing of strong-field-ionized xenon atoms using femtosecond high-order harmonic transient absorption spectroscopy," Phys. Rev. Lett. 98, 143601 (2007).

C. Buth and R. Santra, "Theory of X-ray absorption by laser-dressed atoms," Phys. Rev. A 75, 033412 (2007).

Funding

Funding was provided by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences, and by the Alexander von Humboldt Foundation, Bonn, Germany.

© 2017 Dr. Christian Buth [homepage @ christianbuth.name]
URL of this page: http://www.christianbuth.name/fella.html.