Small Molecules in Intense Lasers via Time-Dependent Density Functional Theory

By Marcela Meza1, Daniel Lee Whitenack2, Adam Wasserman2

1. University of Texas at El Paso 2. Purdue University

Simulate the behavior of a hydrogen molecule when illuminated by an intense laser field.

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Version 1.0w - published on 17 Mar 2015

doi:10.4231/D3736M33V cite this

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Scientists have recently employed Time-Dependent Density Functional Theory (TDDFT) in order to study the behavior of small molecules under the presence of lasers. This user interface employs TDDFT to analyze the behavior of a hydrogen molecule that is illuminated by an intense laser field. The TDDFT method involves the indirect solution of the time-dependent (TD) Schrodinger Equation, using the electronic density as the main variable, as implemented in a recent code (Octopus) for the real-time propagation of the Kohn-Sham equations. Moreover, this application allows users to choose the intensity, frequency, and polarization of the field measured with respect to the molecular axis. By providing the desired parameters, users get in return the electron density, electronic charge, and time-dependent dipole moment, from which most properties of interest can be calculated.

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GUI Interface powered by Rappture, developed by Michael J. McLennan, Purdue University (2005)


Developed by Marcela Meza from University of Texas at El Paso, while doing research at Purdue University.

Thanks to Derrick Kearney for useful input.

Sponsored by

Summer Undergraduate Research Fellowship (SURF)

Network for Computational Nanotechnology (NCN) at


A. Castro, H. Appel, Micael Oliveira, C.A. Rozzi, X. Andrade, F. Lorenzen, M.A.L. Marques, E.K.U. Gross, and A. Rubio, octopus: a tool for the application of time-dependent density functional theory, Phys. Stat. Sol. B 243 2465-2488 (2006) PSSB

M.A.L. Marques, Alberto Castro, George F. Bertsch, and Angel Rubio, octopus: a first-principles tool for excited electron-ion dynamics, Comput. Phys. Commun. 151 60-78 (2003) Science Direct

Time-dependent density functional theory, M.A.L. Marques, C. Ullrich, F. Nogueira, A. Rubio, K. Burke, and E.K.U. Gross (Eds.), Lecture Notes in Physics, Vol. 706, Springer, Berlin, (2006), ISBN: 978-3-540-35422-2

Cite this work

Researchers should cite this work as follows:

  • Marcela Meza, Daniel Lee Whitenack, Adam Wasserman (2015), "Small Molecules in Intense Lasers via Time-Dependent Density Functional Theory," (DOI: 10.21981/D3736M33V).

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