Real-Space, Real-Time Method for the Dielectric Function

Physical Review B 62, 7998 - 8002 (2000)

Real-Space, Real-Time Method for the Dielectric Function

G.F. Bertsch, J.-I. Iwata, A. Rubio, K. Yabana

We present an algorithm to calculate the linear response of periodic systems in the time-dependent density functional theory, using a real-space representation of the electron wave functions and calculating the dynamics in real time. The real-space formulation increases the efficiency for calculating the interaction, and the real-time treatment decreases storage requirements and allows the entire frequency-dependent dielectric function to be calculated at once. We give as examples the dielectric functions of a simple metal, lithium, and an elemental insulator, diamond.

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http://dx.doi.org/10.1103/PhysRevB.62.7998

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