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Optical Response of Extended Systems Using Time-Dependent Density Functional Theory

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First Principles Approaches to Spectroscopic Properties of Complex Materials

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 347))

Abstract

In this chapter, time-dependent density functional theory is introduced and an outline of the Runge–Gross theorem is presented. An equation for linear response within time-dependent density functional theory is derived. A key ingredient of this equation is the exchange-correlation kernel for which several modern-day approximation exist. These approximations are investigatead for their ability to capture the excitonic physics in absorption and electron loss spectra. To this end, results for medium (Si and diamond) to large (LiF and Ar) band-gap insulators are presented, which exhibit excitonic physics to varying degrees.

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Authors and Affiliations

  1. Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, 06120, Halle, Germany

    S. Sharma, J. K. Dewhurst & E. K. U. Gross

Authors
  1. S. Sharma
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  2. J. K. Dewhurst
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  3. E. K. U. Gross
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Corresponding author

Correspondence to S. Sharma .

Editor information

Editors and Affiliations

  1. Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via Cozzi 55 20125, Milano, Italy

    Cristiana Di Valentin

  2. UMR5306 Université Lyon 1-CNRS Université Lyon, Institut Lumière Matière and ETSF, Villeurbanne, France

    Silvana Botti

  3. Éole polytechnique fédérale de Lausanne, Institute of Materials, Lausanne, Switzerland

    Matteo Cococcioni

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Sharma, S., Dewhurst, J.K., Gross, E.K.U. (2014). Optical Response of Extended Systems Using Time-Dependent Density Functional Theory. In: Di Valentin, C., Botti, S., Cococcioni, M. (eds) First Principles Approaches to Spectroscopic Properties of Complex Materials. Topics in Current Chemistry, vol 347. Springer, Berlin, Heidelberg. https://doi.org/10.1007/128_2014_529

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