Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 37: Electronic-Structure Theory: General II

O 37.4: Vortrag

Dienstag, 13. März 2018, 15:15–15:30, MA 141

Optical Spectra from TDDFT with an Adiabatic GGA XC Kernel — •Nisha Singh^1,2, Peter Elliott¹, J.K. Dewhurst¹, E.K.U. Gross¹, and Sangeeta Sharma^1,2 — ¹Max-Planck Institute of Microstructure Physics, Halle, Germany — ²Indian Institute of Technology Roorkee, Roorkee, India

A complete understanding of a material requires both knowledge of the excited states, as well as the ground state. Time dependent density functional theory (TDDFT), within the linear response regime, has been a successful method to access these excited state properties. However, it suffers the drawback that the exchange-correlation (XC) kernel must be approximated. In this work, we climb up 'Jacob's ladder' of functionals and use a adiabatic generalized gradient approximation (AGGA) for the XC kernel, rather than the commonly used adiabatic local density approximation (ALDA). The performance of the AGGA kernel is assessed for simple solids by studying optical absorption spectra. We find better results, as compared to the ALDA kernel, when gradients of density are included in the XC kernel.