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Time-dependent density-functional theory with optimized effective potential and self-interaction correction and derivative discontinuity for the treatment of double ionization of He and Be atoms in intense laser fields
Heslar, John Telnov, Dmitry A. Chu, Shih-I
Heslar, John
Telnov, Dmitry A.
Chu, Shih-I
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Abstract
We present a self-interaction-free time-dependent density-functional theory (TDDFT) for the treatment of double-ionization processes of many-electron systems. The method is based on the extension of the Krieger-Li-Iafrate (KLI) treatment of the optimized effective potential (OEP) theory and the incorporation of an explicit self-interaction correction (SIC) term. In the framework of the time-dependent density functional theory, we have performed three-dimensional (3D) calculations of double ionization of He and Be atoms by intense near-infrared laser fields. We make use of the exchange-correlation potential with the integer discontinuity which improves the description of the double-ionization process. We found that a proper description of the double ionization requires the TDDFT exchange-correlation potential with the discontinuity with respect to the variation of the total particle number (TPN). The results for the intensity-dependent rates of double ionization of He and Be atoms are presented.
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This is the published version, also available here: http://dx.doi.org/10.1103/PhysRevA.87.052513.
Date
2013-05-22
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American Physical Society
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ChuShih-I_5-22_2013.pdf
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Heslar, John., Telnov, Dmitry A., Chu, Shih-I. "Time-dependent density-functional theory with optimized effective potential and self-interaction correction and derivative discontinuity for the treatment of double ionization of He and Be atoms in intense laser fields." Phys. Rev. A 87, 052513 – Published 22 May 2013. http://dx.doi.org/10.1103/PhysRevA.87.052513.