All-electron time-dependent density functional theory with finite elements: time-propagation approach.
We present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbing boundary conditions, and (iii) a new kind of absorbing boundary condition inspired by perfectly matched layers.
Department of Applied Physics, Aalto University, P.O. Box 11100, FI-00076 Aalto, Finland. lauri.lehtovaara@iki.fi
Lauri
L
Lehtovaara
Ville
V
Havu
Martti
M
Puska