Real-time linear response for time-dependent density-functional theory.
We present a linear-response approach for time-dependent density-functional theories using time-adiabatic functionals. The resulting theory can be performed both in the time and in the frequency domain. The derivation considers an impulsive perturbation after which the Kohn-Sham orbitals develop in time autonomously. The equation describing the evolution is not strictly linear in the wave function representation. Only after going into a symplectic real-spinor representation does the linearity make itself explicit. For performing the numerical integration of the resulting equations, yielding the linear response in time, we develop a modified Chebyshev expansion approach. The frequency domain is easily accessible as well by changing the coefficients of the Chebyshev polynomial, yielding the expansion of a formal symplectic Green's operator.
Baer
Roi
R
Department of Physical Chemistry and the Lise Meitner Minerva-Center for Quantum Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.
Neuhauser
Daniel
D